2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

C18H15ClN6O — CID 135857324

IUPAC2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3C)[nH]c2c1
InChIInChI=1S/C18H15ClN6O/c1-25-15(16(26)14(24-25)9-2-5-11(19)6-3-9)18-22-12-7-4-10(17(20)21)8-13(12)23-18/h2-8,26H,1H3,(H3,20,21)(H,22,23)
InChIKeyOLYXWUAENCHLND-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.27
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135857324) has the molecular formula C18H15ClN6O and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID135857324
Molecular FormulaC18H15ClN6O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3C)[nH]c2c1
InChIInChI=1S/C18H15ClN6O/c1-25-15(16(26)14(24-25)9-2-5-11(19)6-3-9)18-22-12-7-4-10(17(20)21)8-13(12)23-18/h2-8,26H,1H3,(H3,20,21)(H,22,23)
InChIKeyOLYXWUAENCHLND-UHFFFAOYSA-N
XLogP3.27
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide
CID 136110299
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
ethyl N-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidoyl]carbamate
CID 135857386
CID 135857393
CID 135857393
5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazol-4-ol
CID 135857413
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (CID 135857324) is 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3C)[nH]c2c1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is OLYXWUAENCHLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O/c1-25-15(16(26)14(24-25)9-2-5-11(19)6-3-9)18-22-12-7-4-10(17(20)21)8-13(12)23-18/h2-8,26H,1H3,(H3,20,21)(H,22,23).
What are the key properties of 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 366.81 g/mol, XLogP of 3.27, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135857324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).