Chemical : (1Z,4'Z)-4'-(5-{4-[(Cyclopropylamino)methyl]anilino}-1,2-dihydro-3H-pyrazol-3-ylidene)-2-hydroxy[1,1'-bi(cyclohexa-2,5-dien-1-ylidene)]-4-one--hydrogen chloride (1/2)
Casrn : 838823-32-8 |
MolName : (1Z,4'Z)-4'-(5-{4-[(Cyclopropylamino)methyl]anilino}-1,2-dihydro-3H-pyrazol-3-ylidene)-2-hydroxy[1,1'-bi(cyclohexa-2,5-dien-1-ylidene)]-4-one--hydrogen chloride (1/2) |
MolecularFormula : HCl.HCl.C25H24N4O2 |
Smiles : OC(/C(/C=C1)=C(\C=C2)/C=C/C2=C2/NNC(Nc3ccc(CNC4CC4)cc3)=C2)=CC1=O.Cl.Cl |
InChI : InChI=1S/C25H24N4O2.2ClH/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19;;/h1-8,11-14,19,26-29,31H,9-10,15H2;2*1H |
InChIK : RHRHNNCUPPEYCK-UHFFFAOYSA-N |
CanonicalSyTyLFy : b9a002e5a4f3afc6 |
TotalMolweight : 485.413 |
Molweight : 412.492 |
MonoisotopicMass : 412.189926 |
CLogP : 1.5185 |
CLogS : -5.803 |
H Acceptors : 6 |
H Donors : 5 |
TotalSurfaceArea : 317.74 |
Relative PSA : 0.22654 |
PolarSurfaceArea : 85.42 |
Druglikeness : -0.53897 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.67742 |
Molecula Flexibility : 0.39769 |
Molecular Complexity : 0.8293 |
Fragments : 3 |
Non HAtoms : 31 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
2 Click to Load Molecule - (1Z,4'Z)-4'-(5-{4-[(Cyclopropylamino)methyl]anilino}-1,2-dihydro-3H-pyrazol-3-ylidene)-2-hydroxy[1,1'-bi(cyclohexa-2,5-dien-1-ylidene)]-4-one--hydrogen chloride (1/2)
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