5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

C11H7F3N4O3 — CID 135413583

IUPAC5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)6-3-1-2-4-7(6)15-10(19)8-5-9(17-16-8)18(20)21/h1-5H,(H,15,19)(H,16,17)
InChIKeyNXXVMBXYEYXYFT-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.59
Rot. Bonds3

About 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 135413583) has the molecular formula C11H7F3N4O3 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
PubChem CID135413583
Molecular FormulaC11H7F3N4O3
Molecular Weight300.20 g/mol
Exact Mass300.05
IUPAC Name5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)6-3-1-2-4-7(6)15-10(19)8-5-9(17-16-8)18(20)21/h1-5H,(H,15,19)(H,16,17)
InChIKeyNXXVMBXYEYXYFT-UHFFFAOYSA-N
XLogP2.59
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 19508083
5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide
CID 135803034
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135829889
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
3-methoxy-4-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19510890
6-oxo-N-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136666349
6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 110860737
3-amino-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807691
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268
5-amino-N-[2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81319297
N-[2-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 127043003
1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 157365653

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (CID 135413583) is 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is NXXVMBXYEYXYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O3/c12-11(13,14)6-3-1-2-4-7(6)15-10(19)8-5-9(17-16-8)18(20)21/h1-5H,(H,15,19)(H,16,17).
What are the key properties of 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135413583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).