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

C12H14F3N5O4 — CID 843509

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-6-4-11(22,12(13,14)15)19(16-6)9(21)5-18-8(3)10(20(23)24)7(2)17-18/h22H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyZUQKAOGNIPFNHC-NSHDSACASA-N
MW349.27 g/mol
LogP1.27
Rot. Bonds3

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 843509) has the molecular formula C12H14F3N5O4 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID843509
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-6-4-11(22,12(13,14)15)19(16-6)9(21)5-18-8(3)10(20(23)24)7(2)17-18/h22H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyZUQKAOGNIPFNHC-NSHDSACASA-N
XLogP1.27
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 51.27
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 843509) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is ZUQKAOGNIPFNHC-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-6-4-11(22,12(13,14)15)19(16-6)9(21)5-18-8(3)10(20(23)24)7(2)17-18/h22H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 349.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 843509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).