2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide

C17H14N6O — CID 135403661

IUPAC2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3[nH]nc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
InChIKeyCKSIVONWCYACAP-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.61
Rot. Bonds3

About 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide

2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide (PubChem CID 135403661) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide
PubChem CID135403661
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3[nH]nc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
InChIKeyCKSIVONWCYACAP-UHFFFAOYSA-N
XLogP2.61
TPSA127.46 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide (CID 135403661) is 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3[nH]nc(-c4ccccc4)c3O)[nH]c2c1.
What is the InChIKey of 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is CKSIVONWCYACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide?
2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 318.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135403661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).