1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H16F4N8O3 — CID 23646198

IUPAC1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc([N+](=O)[O-])ccc43)cc2F)c1
InChIInChI=1S/C25H16F4N8O3/c26-17-9-14(35-12-32-19-10-16(37(39)40)5-7-20(19)35)4-6-18(17)33-24(38)21-11-22(25(27,28)29)34-36(21)15-3-1-2-13(8-15)23(30)31/h1-12H,(H3,30,31)(H,33,38)
InChIKeyWUSRGHHERUYXLJ-UHFFFAOYSA-N
MW552.45 g/mol
LogP4.81
Rot. Bonds6

About 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646198) has the molecular formula C25H16F4N8O3 and a molecular weight of 552.45 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23646198
Molecular FormulaC25H16F4N8O3
Molecular Weight552.45 g/mol
Exact Mass552.13
IUPAC Name1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc([N+](=O)[O-])ccc43)cc2F)c1
InChIInChI=1S/C25H16F4N8O3/c26-17-9-14(35-12-32-19-10-16(37(39)40)5-7-20(19)35)4-6-18(17)33-24(38)21-11-22(25(27,28)29)34-36(21)15-3-1-2-13(8-15)23(30)31/h1-12H,(H3,30,31)(H,33,38)
InChIKeyWUSRGHHERUYXLJ-UHFFFAOYSA-N
XLogP4.81
TPSA157.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 54.81
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
CID 89388222
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide
CID 23646203
1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 142129946
1-(3-cyano-4-fluorophenyl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11294705
N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480320
1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107468
3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide
CID 18549340
2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 54231096
(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
CID 171377685
1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164625932
N-[4-(benzimidazol-1-yl)phenyl]-3-nitrobenzamide
CID 46642196
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10141691

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646198) is 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc([N+](=O)[O-])ccc43)cc2F)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WUSRGHHERUYXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N8O3/c26-17-9-14(35-12-32-19-10-16(37(39)40)5-7-20(19)35)4-6-18(17)33-24(38)21-11-22(25(27,28)29)34-36(21)15-3-1-2-13(8-15)23(30)31/h1-12H,(H3,30,31)(H,33,38).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 552.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).