Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C19H14N4O2Cl2 | Cheminformatics
Menu

(4Z)-4-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

Molecular Formula : C19H14N4O2Cl2 | Mutagenic : high | Tumorigenic : low | Reproductive Effective : none |
(4Z)-4-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is a drug-like molecule.

MolName : (4Z)-4-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

MolecularFormula : C19H14N4O2Cl2

Smiles : O=C(/C(/C1=O)=C/c(cc2)ccc2N(CC2)N=C2Cl)NN1c1cccc(Cl)c1

InChI : InChI=1S/C19H14Cl2N4O2/c20-13-2-1-3-15(11-13)25-19(27)16(18(26)23-25)10-12-4-6-14(7-5-12)24-9-8-17(21)22-24/h1-7,10-11H,8-9H2,(H,23,26)

InChIK : DIPOQRMJQHHHPP-UHFFFAOYSA-N

TotalMolweight : 401.252

Molweight : 401.252

MonoisotopicMass : 400.04938

CLogP : 2.3352

CLogS : -3.7

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 279.62

Relative PSA : 0.20081

PolarSurfaceArea : 65.01

Druglikeness : 5.6467

Mutagenic : high

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; acyl-halogenide type

Shape Index : 0.59259

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 2

StereoCon :

Click to Load Molecule:
1 - (4Z)-4-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
2 - (4Z)-4-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (4Z)-4-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments