2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

C17H14ClN7O — CID 135988640

IUPAC2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)nc4)nn3C)[nH]c2c1
InChIInChI=1S/C17H14ClN7O/c1-25-14(15(26)13(24-25)9-3-5-12(18)21-7-9)17-22-10-4-2-8(16(19)20)6-11(10)23-17/h2-7,26H,1H3,(H3,19,20)(H,22,23)
InChIKeyUFKFQKQCMDBWDR-UHFFFAOYSA-N
MW367.80 g/mol
LogP2.67
Rot. Bonds3

About 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135988640) has the molecular formula C17H14ClN7O and a molecular weight of 367.80 g/mol. Its IUPAC name is 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID135988640
Molecular FormulaC17H14ClN7O
Molecular Weight367.80 g/mol
Exact Mass367.09
IUPAC Name2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)nc4)nn3C)[nH]c2c1
InChIInChI=1S/C17H14ClN7O/c1-25-14(15(26)13(24-25)9-3-5-12(18)21-7-9)17-22-10-4-2-8(16(19)20)6-11(10)23-17/h2-7,26H,1H3,(H3,19,20)(H,22,23)
InChIKeyUFKFQKQCMDBWDR-UHFFFAOYSA-N
XLogP2.67
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide
CID 136110299
5-(3-(1H-Benzo[D]imidazol-2-YL)-1H-indazol-5-YL)-4-methylpyridin-3-OL
CID 135484456
3-(1H-imidazo[4,5-c]pyridin-2-yl)-5-phenyl-1H-pyrazol-4-ol
CID 135988780
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
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
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
2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135988737

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (CID 135988640) is 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)nc4)nn3C)[nH]c2c1.
What is the InChIKey of 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is UFKFQKQCMDBWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7O/c1-25-14(15(26)13(24-25)9-3-5-12(18)21-7-9)17-22-10-4-2-8(16(19)20)6-11(10)23-17/h2-7,26H,1H3,(H3,19,20)(H,22,23).
What are the key properties of 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 367.80 g/mol, XLogP of 2.67, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloro-3-pyridinyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135988640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).