N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C20H16F3N5O4 — CID 55784998

IUPACN-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H16F3N5O4/c1-12-2-3-13(18(29)24-11-20(21,22)23)8-17(12)26-19(30)14-9-25-27(10-14)15-4-6-16(7-5-15)28(31)32/h2-10H,11H2,1H3,(H,24,29)(H,26,30)
InChIKeyKJGXCBAUMPUSDW-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.63
Rot. Bonds6

About N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55784998) has the molecular formula C20H16F3N5O4 and a molecular weight of 447.37 g/mol. Its IUPAC name is N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55784998
Molecular FormulaC20H16F3N5O4
Molecular Weight447.37 g/mol
Exact Mass447.12
IUPAC NameN-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H16F3N5O4/c1-12-2-3-13(18(29)24-11-20(21,22)23)8-17(12)26-19(30)14-9-25-27(10-14)15-4-6-16(7-5-15)28(31)32/h2-10H,11H2,1H3,(H,24,29)(H,26,30)
InChIKeyKJGXCBAUMPUSDW-UHFFFAOYSA-N
XLogP3.63
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.63
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

methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate
CID 78877860
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
CID 55803139
N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51192107
2,5-dimethyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 87025355
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55756772
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 112845235

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55784998) is N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is KJGXCBAUMPUSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4/c1-12-2-3-13(18(29)24-11-20(21,22)23)8-17(12)26-19(30)14-9-25-27(10-14)15-4-6-16(7-5-15)28(31)32/h2-10H,11H2,1H3,(H,24,29)(H,26,30).
What are the key properties of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55784998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).