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

C24H15F3N6O3 — CID 175047452

IUPACN-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C24H15F3N6O3/c25-24(26,27)21-17(13-28-32(21)14-9-11-15(12-10-14)33(35)36)23(34)31-18-6-2-1-5-16(18)22-29-19-7-3-4-8-20(19)30-22/h1-13H,(H,29,30)(H,31,34)
InChIKeyFIDBHGMAQSNSTB-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.59
Rot. Bonds5

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

N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 175047452) has the molecular formula C24H15F3N6O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID175047452
Molecular FormulaC24H15F3N6O3
Molecular Weight492.42 g/mol
Exact Mass492.12
IUPAC NameN-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C24H15F3N6O3/c25-24(26,27)21-17(13-28-32(21)14-9-11-15(12-10-14)33(35)36)23(34)31-18-6-2-1-5-16(18)22-29-19-7-3-4-8-20(19)30-22/h1-13H,(H,29,30)(H,31,34)
InChIKeyFIDBHGMAQSNSTB-UHFFFAOYSA-N
XLogP5.59
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175048664
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579150
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 170887046
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
N-[2-(1H-benzimidazol-2-yl)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86997603
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
1-phenyl-N-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24573002
N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90814630
5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile
CID 2809050

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 175047452) is N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FIDBHGMAQSNSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N6O3/c25-24(26,27)21-17(13-28-32(21)14-9-11-15(12-10-14)33(35)36)23(34)31-18-6-2-1-5-16(18)22-29-19-7-3-4-8-20(19)30-22/h1-13H,(H,29,30)(H,31,34).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 492.42 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 175047452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).