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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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).