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

C25H18F3N7O — CID 23646188

IUPACN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C25H18F3N7O/c26-25(27,28)22-13-21(35(33-22)18-5-3-4-15(12-18)23(29)30)24(36)32-16-8-10-17(11-9-16)34-14-31-19-6-1-2-7-20(19)34/h1-14H,(H3,29,30)(H,32,36)
InChIKeyNTLLPLUWZPVXAP-UHFFFAOYSA-N
MW489.46 g/mol
LogP4.77
Rot. Bonds5

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

N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646188) has the molecular formula C25H18F3N7O and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23646188
Molecular FormulaC25H18F3N7O
Molecular Weight489.46 g/mol
Exact Mass489.15
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C25H18F3N7O/c26-25(27,28)22-13-21(35(33-22)18-5-3-4-15(12-18)23(29)30)24(36)32-16-8-10-17(11-9-16)34-14-31-19-6-1-2-7-20(19)34/h1-14H,(H3,29,30)(H,32,36)
InChIKeyNTLLPLUWZPVXAP-UHFFFAOYSA-N
XLogP4.77
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.77
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 N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646188) is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NTLLPLUWZPVXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O/c26-25(27,28)22-13-21(35(33-22)18-5-3-4-15(12-18)23(29)30)24(36)32-16-8-10-17(11-9-16)34-14-31-19-6-1-2-7-20(19)34/h1-14H,(H3,29,30)(H,32,36).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).