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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).