1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H18F3N7O2 — CID 91895877

IUPAC1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3c(=O)[nH]c4ccccc43)cc2)c1
InChIInChI=1S/C25H18F3N7O2/c26-25(27,28)21-13-20(35(33-21)17-5-3-4-14(12-17)22(29)30)23(36)31-15-8-10-16(11-9-15)34-19-7-2-1-6-18(19)32-24(34)37/h1-13H,(H3,29,30)(H,31,36)(H,32,37)
InChIKeyMUYVTPFWLRLNDQ-UHFFFAOYSA-N
MW505.46 g/mol
LogP4.06
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 91895877) has the molecular formula C25H18F3N7O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID91895877
Molecular FormulaC25H18F3N7O2
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Name1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3c(=O)[nH]c4ccccc43)cc2)c1
InChIInChI=1S/C25H18F3N7O2/c26-25(27,28)21-13-20(35(33-21)17-5-3-4-14(12-17)22(29)30)23(36)31-15-8-10-16(11-9-15)34-19-7-2-1-6-18(19)32-24(34)37/h1-13H,(H3,29,30)(H,31,36)(H,32,37)
InChIKeyMUYVTPFWLRLNDQ-UHFFFAOYSA-N
XLogP4.06
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-methyl-1H-pyrazole-5-carboxamide
CID 23644671
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-[5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]phenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646195
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-methyl-1H-1,3-benzodiazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646196
N-[4-(5-amino-1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646197
2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10597827
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 10623965
1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 23646201
N-(2-anilinophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 44313241
(2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone
CID 46702376
1-(3-(aminomethyl)phenyl)-N-(3-(phenylcarbamoyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665523

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 91895877) is 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3c(=O)[nH]c4ccccc43)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MUYVTPFWLRLNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2/c26-25(27,28)21-13-20(35(33-21)17-5-3-4-14(12-17)22(29)30)23(36)31-15-8-10-16(11-9-15)34-19-7-2-1-6-18(19)32-24(34)37/h1-13H,(H3,29,30)(H,31,36)(H,32,37).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 91895877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).