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

C12H14F3N5O4 — CID 17022245

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1N=C(C)CC1(O)C(F)(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14F3N5O4/c1-3-9(18-6-8(5-16-18)20(23)24)10(21)19-11(22,12(13,14)15)4-7(2)17-19/h5-6,9,22H,3-4H2,1-2H3
InChIKeyJTQAQIJHXMAAMT-UHFFFAOYSA-N
MW349.27 g/mol
LogP1.60
Rot. Bonds4

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

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one (PubChem CID 17022245) has the molecular formula C12H14F3N5O4 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one
PubChem CID17022245
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1N=C(C)CC1(O)C(F)(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14F3N5O4/c1-3-9(18-6-8(5-16-18)20(23)24)10(21)19-11(22,12(13,14)15)4-7(2)17-19/h5-6,9,22H,3-4H2,1-2H3
InChIKeyJTQAQIJHXMAAMT-UHFFFAOYSA-N
XLogP1.60
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 51.60
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-(4-nitropyrazol-1-yl)butan-1-one 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-(4-nitropyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one (CID 17022245) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one is CCC(C(=O)N1N=C(C)CC1(O)C(F)(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one?
The InChIKey is JTQAQIJHXMAAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-3-9(18-6-8(5-16-18)20(23)24)10(21)19-11(22,12(13,14)15)4-7(2)17-19/h5-6,9,22H,3-4H2,1-2H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one has a molecular weight of 349.27 g/mol, XLogP of 1.60, 4 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-(4-nitropyrazol-1-yl)butan-1-one is sourced from PubChem (CID 17022245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).