5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one

C20H17ClN4O2 — CID 5179335

IUPAC5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H17ClN4O2/c1-12-16(19(26)25(22-12)15-6-4-5-14(21)11-15)9-13-7-8-17-18(10-13)24(3)20(27)23(17)2/h4-11H,1-3H3
InChIKeySYKQRRPKDLTTSR-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.34
Rot. Bonds2

About 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 5179335) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID5179335
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H17ClN4O2/c1-12-16(19(26)25(22-12)15-6-4-5-14(21)11-15)9-13-7-8-17-18(10-13)24(3)20(27)23(17)2/h4-11H,1-3H3
InChIKeySYKQRRPKDLTTSR-UHFFFAOYSA-N
XLogP3.34
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 20833517
5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 4207962
(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one
CID 18525681
(4Z)-2-(3-chlorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135452778
(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 6953107
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one (CID 5179335) is 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one is CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is SYKQRRPKDLTTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-16(19(26)25(22-12)15-6-4-5-14(21)11-15)9-13-7-8-17-18(10-13)24(3)20(27)23(17)2/h4-11H,1-3H3.
What are the key properties of 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 380.84 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 5179335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).