2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide

C17H13ClN6O — CID 137285582

IUPAC2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3[nH]nc(-c4ccc(Cl)cc4)c3O)[nH]c2c1
InChIInChI=1S/C17H13ClN6O/c18-10-4-1-8(2-5-10)13-15(25)14(24-23-13)17-21-11-6-3-9(16(19)20)7-12(11)22-17/h1-7,25H,(H3,19,20)(H,21,22)(H,23,24)
InChIKeyYHDWTVKQLLKJQI-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.26
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide

2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 137285582) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID137285582
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3[nH]nc(-c4ccc(Cl)cc4)c3O)[nH]c2c1
InChIInChI=1S/C17H13ClN6O/c18-10-4-1-8(2-5-10)13-15(25)14(24-23-13)17-21-11-6-3-9(16(19)20)7-12(11)22-17/h1-7,25H,(H3,19,20)(H,21,22)(H,23,24)
InChIKeyYHDWTVKQLLKJQI-UHFFFAOYSA-N
XLogP3.26
TPSA127.46 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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
3-(4-chlorophenyl)-5-(1H-imidazol-5-yl)-1H-pyrazol-4-ol
CID 170556885
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
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
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
CID 135988647
CID 135988647
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135988679
5-[6-(aminomethyl)-5-fluoro-1H-benzimidazol-2-yl]-1-methyl-3-(4-methylphenyl)pyrazol-4-ol
CID 135988724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide (CID 137285582) is 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3[nH]nc(-c4ccc(Cl)cc4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is YHDWTVKQLLKJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c18-10-4-1-8(2-5-10)13-15(25)14(24-23-13)17-21-11-6-3-9(16(19)20)7-12(11)22-17/h1-7,25H,(H3,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide?
2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 352.79 g/mol, XLogP of 3.26, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-5-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 137285582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).