1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

C11H12F3N5O4 — CID 4766135

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cn2nc([N+](=O)[O-])cc2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N5O4/c1-6-4-10(21,11(12,13)14)18(15-6)9(20)5-17-7(2)3-8(16-17)19(22)23/h3,21H,4-5H2,1-2H3
InChIKeyLFALIQDFOXKNGG-UHFFFAOYSA-N
MW335.24 g/mol
LogP0.96
Rot. Bonds3

About 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 4766135) has the molecular formula C11H12F3N5O4 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID4766135
Molecular FormulaC11H12F3N5O4
Molecular Weight335.24 g/mol
Exact Mass335.08
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cn2nc([N+](=O)[O-])cc2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N5O4/c1-6-4-10(21,11(12,13)14)18(15-6)9(20)5-17-7(2)3-8(16-17)19(22)23/h3,21H,4-5H2,1-2H3
InChIKeyLFALIQDFOXKNGG-UHFFFAOYSA-N
XLogP0.96
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone 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 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 4766135) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is CC1=NN(C(=O)Cn2nc([N+](=O)[O-])cc2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is LFALIQDFOXKNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O4/c1-6-4-10(21,11(12,13)14)18(15-6)9(20)5-17-7(2)3-8(16-17)19(22)23/h3,21H,4-5H2,1-2H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 335.24 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 4766135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).