5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol

C24H17N5O — CID 135988793

IUPAC5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
SMILES[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(-c5ccccc5)cc4)nn3C)[nH]c2c1
InChIInChI=1S/C24H17N5O/c1-25-18-12-13-19-20(14-18)27-24(26-19)22-23(30)21(28-29(22)2)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,30H,2H3,(H,26,27)
InChIKeyOLTLAJOPRWCHRU-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.55
Rot. Bonds3

About 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol

5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol (PubChem CID 135988793) has the molecular formula C24H17N5O and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol.

Molecular Properties

Compound Name5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
PubChem CID135988793
Molecular FormulaC24H17N5O
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC Name5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
SMILES[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(-c5ccccc5)cc4)nn3C)[nH]c2c1
InChIInChI=1S/C24H17N5O/c1-25-18-12-13-19-20(14-18)27-24(26-19)22-23(30)21(28-29(22)2)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,30H,2H3,(H,26,27)
InChIKeyOLTLAJOPRWCHRU-UHFFFAOYSA-N
XLogP5.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-benzoimidazole-5-carboxamidine
CID 135403661
2-[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]-3H-benzimidazole-5-carboximidamide
CID 136110294
2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135857264
6-fluoro-2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole-5-carbonitrile
CID 135857312
1-Methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazol-4-ol
CID 135857351
3-[4-(Morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135857382
CID 135857393
CID 135857393
3-[4-(2-Fluorophenyl)phenyl]-1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135988626
2-[5-(4-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135988629
5-(6-fluoro-1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazol-4-ol
CID 135988639
6-fluoro-2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1H-benzimidazole-5-carbonitrile
CID 135988645
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135988679

Frequently Asked Questions

What is the IUPAC name of 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol?
The IUPAC name of 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol (CID 135988793) is 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol.
What is the SMILES notation for 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol?
The canonical SMILES for 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol is [C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(-c5ccccc5)cc4)nn3C)[nH]c2c1.
What is the InChIKey of 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol?
The InChIKey is OLTLAJOPRWCHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O/c1-25-18-12-13-19-20(14-18)27-24(26-19)22-23(30)21(28-29(22)2)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,30H,2H3,(H,26,27).
What are the key properties of 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol?
5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol has a molecular weight of 391.43 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol is sourced from PubChem (CID 135988793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).