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

C12H9F3N4O4 — CID 757086

IUPAC2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H9F3N4O4/c13-12(14,15)23-10-3-1-8(2-4-10)17-11(20)7-18-6-9(5-16-18)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyCRJZDPQVALNDFC-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.33
Rot. Bonds5

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

2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 757086) has the molecular formula C12H9F3N4O4 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID757086
Molecular FormulaC12H9F3N4O4
Molecular Weight330.22 g/mol
Exact Mass330.06
IUPAC Name2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H9F3N4O4/c13-12(14,15)23-10-3-1-8(2-4-10)17-11(20)7-18-6-9(5-16-18)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyCRJZDPQVALNDFC-UHFFFAOYSA-N
XLogP2.33
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
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

4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 703060
N-(4-methoxyphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 4916214
N-(2-ethoxyphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 1504625
N-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858
N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841766
N-(3-methoxybenzyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 2983678
1-(4-Methoxyphenyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 1769247
4-(4-{[(4-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)butanoic acid
CID 1507065
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6-methoxypyridin-3-yl)acetamide
CID 3336937
N-{4-[chloro(difluoro)methoxy]phenyl}-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-methylacetamide
CID 1507667
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1507668
2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1101541

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 757086) is 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is CRJZDPQVALNDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O4/c13-12(14,15)23-10-3-1-8(2-4-10)17-11(20)7-18-6-9(5-16-18)19(21)22/h1-6H,7H2,(H,17,20).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 330.22 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 757086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).