N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide

C27H22N10O — CID 23646203

IUPACN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(-n3cnc(C)n3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C27H22N10O/c1-17-30-16-36(33-17)25-14-24(37(34-25)21-6-4-5-18(13-21)26(28)29)27(38)32-19-9-11-20(12-10-19)35-15-31-22-7-2-3-8-23(22)35/h2-16H,1H3,(H3,28,29)(H,32,38)
InChIKeyCTMWQKHAKINJBQ-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.64
Rot. Bonds6

About N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide

N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide (PubChem CID 23646203) has the molecular formula C27H22N10O and a molecular weight of 502.54 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide
PubChem CID23646203
Molecular FormulaC27H22N10O
Molecular Weight502.54 g/mol
Exact Mass502.20
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(-n3cnc(C)n3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C27H22N10O/c1-17-30-16-36(33-17)25-14-24(37(34-25)21-6-4-5-18(13-21)26(28)29)27(38)32-19-9-11-20(12-10-19)35-15-31-22-7-2-3-8-23(22)35/h2-16H,1H3,(H3,28,29)(H,32,38)
InChIKeyCTMWQKHAKINJBQ-UHFFFAOYSA-N
XLogP3.64
TPSA145.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide (CID 23646203) is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(-n3cnc(C)n3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide?
The InChIKey is CTMWQKHAKINJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N10O/c1-17-30-16-36(33-17)25-14-24(37(34-25)21-6-4-5-18(13-21)26(28)29)27(38)32-19-9-11-20(12-10-19)35-15-31-22-7-2-3-8-23(22)35/h2-16H,1H3,(H3,28,29)(H,32,38).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).