[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate

C18H14N4O3 — CID 135988871

IUPAC[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate
SMILESCn1nc(-c2ccccc2)c(O)c1-c1nc2ccc(OC=O)cc2[nH]1
InChIInChI=1S/C18H14N4O3/c1-22-16(17(24)15(21-22)11-5-3-2-4-6-11)18-19-13-8-7-12(25-10-23)9-14(13)20-18/h2-10,24H,1H3,(H,19,20)
InChIKeyZSSMQPZOUXUKPO-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.87
Rot. Bonds4

About [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate

[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate (PubChem CID 135988871) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate.

Molecular Properties

Compound Name[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate
PubChem CID135988871
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate
SMILESCn1nc(-c2ccccc2)c(O)c1-c1nc2ccc(OC=O)cc2[nH]1
InChIInChI=1S/C18H14N4O3/c1-22-16(17(24)15(21-22)11-5-3-2-4-6-11)18-19-13-8-7-12(25-10-23)9-14(13)20-18/h2-10,24H,1H3,(H,19,20)
InChIKeyZSSMQPZOUXUKPO-UHFFFAOYSA-N
XLogP2.87
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 135988800
5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
CID 135988793
2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 158194954
6-ethoxy-2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-1H-benzimidazole
CID 135988746
2-[5-(3-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135988661
(2-pyridin-2-yl-3H-benzimidazol-5-yl) formate
CID 86766119
2-[5-(4-cyclopropylphenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135857348
(2-phenyl-3H-benzimidazol-5-yl) acetate
CID 57208111
bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-bis[bis(phosphanyl)phosphanyl]phosphanylphosphane;5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol;6-isocyano-2-[4-methoxy-2-methyl-5-(4-phenylphenyl)pyrazol-3-yl]-1H-benzimidazole;methane
CID 158430213
methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
CID 135988697
2-(1H-benzimidazol-2-yl)-1-(4-hydroxy-1-methyl-3-phenylpyrazol-5-yl)ethanone
CID 58188729
2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 136988244

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate?
The IUPAC name of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate (CID 135988871) is [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate.
What is the SMILES notation for [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate?
The canonical SMILES for [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate is Cn1nc(-c2ccccc2)c(O)c1-c1nc2ccc(OC=O)cc2[nH]1.
What is the InChIKey of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate?
The InChIKey is ZSSMQPZOUXUKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-22-16(17(24)15(21-22)11-5-3-2-4-6-11)18-19-13-8-7-12(25-10-23)9-14(13)20-18/h2-10,24H,1H3,(H,19,20).
What are the key properties of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate?
[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate has a molecular weight of 334.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate is sourced from PubChem (CID 135988871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).