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

C27H22N10O — CID 23646204

IUPACN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(Cn3ccnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C27H22N10O/c28-26(29)18-4-3-5-22(14-18)37-25(15-20(33-37)16-35-13-12-31-34-35)27(38)32-19-8-10-21(11-9-19)36-17-30-23-6-1-2-7-24(23)36/h1-15,17H,16H2,(H3,28,29)(H,32,38)
InChIKeyLQFYPYCYEHAMOM-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.39
Rot. Bonds7

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

N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide (PubChem CID 23646204) 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-(triazol-1-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide
PubChem CID23646204
Molecular FormulaC27H22N10O
Molecular Weight502.54 g/mol
Exact Mass502.20
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(Cn3ccnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C27H22N10O/c28-26(29)18-4-3-5-22(14-18)37-25(15-20(33-37)16-35-13-12-31-34-35)27(38)32-19-8-10-21(11-9-19)36-17-30-23-6-1-2-7-24(23)36/h1-15,17H,16H2,(H3,28,29)(H,32,38)
InChIKeyLQFYPYCYEHAMOM-UHFFFAOYSA-N
XLogP3.39
TPSA145.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.39
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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Related Compounds

N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
1-(3-carbamimidoylphenyl)-N-[4-(1H-imidazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 18549509
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-methyl-1H-pyrazole-5-carboxamide
CID 23644671
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
SGC-iMLLT
CID 134820948
1-{3-[Amino(imino)methyl]phenyl}-N-[4-(1H-benzimidazol-1-YL)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 5287439
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646188
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidazo[4,5-b]pyridin-1-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646189
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646190
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidazo[4,5-c]pyridin-3-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646191
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidazo[4,5-b]pyridin-3-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646192

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide (CID 23646204) is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(Cn3ccnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is LQFYPYCYEHAMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N10O/c28-26(29)18-4-3-5-22(14-18)37-25(15-20(33-37)16-35-13-12-31-34-35)27(38)32-19-8-10-21(11-9-19)36-17-30-23-6-1-2-7-24(23)36/h1-15,17H,16H2,(H3,28,29)(H,32,38).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(triazol-1-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 3.39, 7 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-(triazol-1-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).