6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one

C21H22N4O3 — CID 142168649

IUPAC6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCc1cccc(-c2c(-c3ccc4c(c3)[nH]c(=O)n4C)cnn2CC(C)(O)O)c1
InChIInChI=1S/C21H22N4O3/c1-13-5-4-6-15(9-13)19-16(11-22-25(19)12-21(2,27)28)14-7-8-18-17(10-14)23-20(26)24(18)3/h4-11,27-28H,12H2,1-3H3,(H,23,26)
InChIKeyGMVYXRAMFZHMRU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.41
Rot. Bonds4

About 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one

6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 142168649) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one
PubChem CID142168649
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCc1cccc(-c2c(-c3ccc4c(c3)[nH]c(=O)n4C)cnn2CC(C)(O)O)c1
InChIInChI=1S/C21H22N4O3/c1-13-5-4-6-15(9-13)19-16(11-22-25(19)12-21(2,27)28)14-7-8-18-17(10-14)23-20(26)24(18)3/h4-11,27-28H,12H2,1-3H3,(H,23,26)
InChIKeyGMVYXRAMFZHMRU-UHFFFAOYSA-N
XLogP2.41
TPSA96.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one (CID 142168649) is 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one is Cc1cccc(-c2c(-c3ccc4c(c3)[nH]c(=O)n4C)cnn2CC(C)(O)O)c1.
What is the InChIKey of 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is GMVYXRAMFZHMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-5-4-6-15(9-13)19-16(11-22-25(19)12-21(2,27)28)14-7-8-18-17(10-14)23-20(26)24(18)3/h4-11,27-28H,12H2,1-3H3,(H,23,26).
What are the key properties of 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one?
6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 378.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-dihydroxypropyl)-5-(3-methylphenyl)pyrazol-4-yl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 142168649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).