2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C12H9F3N4O3 — CID 841218

IUPAC2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O3/c13-12(14,15)8-2-1-3-9(4-8)17-11(20)7-18-6-10(5-16-18)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyFGRBDBNSKWRHKR-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.45
Rot. Bonds4

About 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 841218) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID841218
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O3/c13-12(14,15)8-2-1-3-9(4-8)17-11(20)7-18-6-10(5-16-18)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyFGRBDBNSKWRHKR-UHFFFAOYSA-N
XLogP2.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841659
N-Benzyl-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 841686
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
2-[(4-nitro-1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 2980507
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 1251996
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 1259244
N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2235753
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 4916148
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 997550
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 132227454

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 841218) is 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FGRBDBNSKWRHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c13-12(14,15)8-2-1-3-9(4-8)17-11(20)7-18-6-10(5-16-18)19(21)22/h1-6H,7H2,(H,17,20).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 314.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 841218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).