1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H16F3N7O — CID 18549509

IUPAC1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C21H16F3N7O/c22-21(23,24)18-11-17(31(29-18)16-3-1-2-13(10-16)19(25)26)20(32)28-14-4-6-15(7-5-14)30-9-8-27-12-30/h1-12H,(H3,25,26)(H,28,32)
InChIKeyMBUSOSLPKAWWDF-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.61
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 18549509) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID18549509
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C21H16F3N7O/c22-21(23,24)18-11-17(31(29-18)16-3-1-2-13(10-16)19(25)26)20(32)28-14-4-6-15(7-5-14)30-9-8-27-12-30/h1-12H,(H3,25,26)(H,28,32)
InChIKeyMBUSOSLPKAWWDF-UHFFFAOYSA-N
XLogP3.61
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.61
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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Related Compounds

N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
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
4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 71288682
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293963
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 18549509) is 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MBUSOSLPKAWWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O/c22-21(23,24)18-11-17(31(29-18)16-3-1-2-13(10-16)19(25)26)20(32)28-14-4-6-15(7-5-14)30-9-8-27-12-30/h1-12H,(H3,25,26)(H,28,32).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 439.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-(4-imidazol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 18549509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).