N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide

C25H21N7O — CID 23644671

IUPACN-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C25H21N7O/c1-16-13-23(32(30-16)20-6-4-5-17(14-20)24(26)27)25(33)29-18-9-11-19(12-10-18)31-15-28-21-7-2-3-8-22(21)31/h2-15H,1H3,(H3,26,27)(H,29,33)
InChIKeyLADLMCQOCHQFDT-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.06
Rot. Bonds5

About N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide

N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 23644671) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide
PubChem CID23644671
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C25H21N7O/c1-16-13-23(32(30-16)20-6-4-5-17(14-20)24(26)27)25(33)29-18-9-11-19(12-10-18)31-15-28-21-7-2-3-8-22(21)31/h2-15H,1H3,(H3,26,27)(H,29,33)
InChIKeyLADLMCQOCHQFDT-UHFFFAOYSA-N
XLogP4.06
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide (CID 23644671) is N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is LADLMCQOCHQFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c1-16-13-23(32(30-16)20-6-4-5-17(14-20)24(26)27)25(33)29-18-9-11-19(12-10-18)31-15-28-21-7-2-3-8-22(21)31/h2-15H,1H3,(H3,26,27)(H,29,33).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 23644671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).