4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide

C11H7F3N4O4 — CID 703060

IUPAC4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O4/c12-11(13,14)22-7-3-1-6(2-4-7)16-10(19)9-8(18(20)21)5-15-17-9/h1-5H,(H,15,17)(H,16,19)
InChIKeyYNZXTIUZNCDXHX-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.47
Rot. Bonds4

About 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide

4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 703060) has the molecular formula C11H7F3N4O4 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID703060
Molecular FormulaC11H7F3N4O4
Molecular Weight316.20 g/mol
Exact Mass316.04
IUPAC Name4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O4/c12-11(13,14)22-7-3-1-6(2-4-7)16-10(19)9-8(18(20)21)5-15-17-9/h1-5H,(H,15,17)(H,16,19)
InChIKeyYNZXTIUZNCDXHX-UHFFFAOYSA-N
XLogP2.47
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858
N-(3-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 747861
N-(2-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 839993
4-Amino-2-methyl-2H-pyrazole-3-carboxylic acid (4-methoxy-phenyl)-amide
CID 913152
N-(4-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 703254
2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 757086
N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-3-carboxamide
CID 723660
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide
CID 71994054
N-(4-Methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 754437
N-(2-methoxy-5-nitrophenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 1730065
1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 1225278
1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 1225353

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide (CID 703060) is 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YNZXTIUZNCDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O4/c12-11(13,14)22-7-3-1-6(2-4-7)16-10(19)9-8(18(20)21)5-15-17-9/h1-5H,(H,15,17)(H,16,19).
What are the key properties of 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 703060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).