Chemical : (1,3,4-Trimethyl-1H-pyrazol-5-yl)methanol
Casrn : 61322-49-4 |
MolName : (1,3,4-Trimethyl-1H-pyrazol-5-yl)methanol |
MolecularFormula : C7H12N2O |
Smiles : Cc1c(CO)n(C)nc1C |
InChI : InChI=1S/C7H12N2O/c1-5-6(2)8-9(3)7(5)4-10/h10H,4H2,1-3H3 |
InChIK : WJNFHLOXPKZBSL-UHFFFAOYSA-N |
CanonicalSyTyLFy : c3ad6809dac37d64 |
TotalMolweight : 140.185 |
Molweight : 140.185 |
MonoisotopicMass : 140.094963 |
CLogP : -0.0796 |
CLogS : -1.003 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 118.11 |
Relative PSA : 0.26196 |
PolarSurfaceArea : 38.05 |
Druglikeness : 2.9884 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.25683 |
Molecular Complexity : 0.7824 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |