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

C28H23N9O — CID 23646202

IUPACN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(Cn3ccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C28H23N9O/c29-27(30)19-4-3-5-23(14-19)37-26(15-21(34-37)16-35-13-12-31-17-35)28(38)33-20-8-10-22(11-9-20)36-18-32-24-6-1-2-7-25(24)36/h1-15,17-18H,16H2,(H3,29,30)(H,33,38)
InChIKeyDGDYVKYCUQMCEL-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.99
Rot. Bonds7

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

N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide (PubChem CID 23646202) has the molecular formula C28H23N9O and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide
PubChem CID23646202
Molecular FormulaC28H23N9O
Molecular Weight501.55 g/mol
Exact Mass501.20
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(Cn3ccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C28H23N9O/c29-27(30)19-4-3-5-23(14-19)37-26(15-21(34-37)16-35-13-12-31-17-35)28(38)33-20-8-10-22(11-9-20)36-18-32-24-6-1-2-7-25(24)36/h1-15,17-18H,16H2,(H3,29,30)(H,33,38)
InChIKeyDGDYVKYCUQMCEL-UHFFFAOYSA-N
XLogP3.99
TPSA132.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
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
1-(3-carbamimidoylphenyl)-N-[4-(5-chloro-1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646193
1-(3-carbamimidoylphenyl)-N-[4-(6-chloro-1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646194

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide (CID 23646202) is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(Cn3ccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is DGDYVKYCUQMCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O/c29-27(30)19-4-3-5-23(14-19)37-26(15-21(34-37)16-35-13-12-31-17-35)28(38)33-20-8-10-22(11-9-20)36-18-32-24-6-1-2-7-25(24)36/h1-15,17-18H,16H2,(H3,29,30)(H,33,38).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(imidazol-1-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).