3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one

C12H8F3N3O3 — CID 176706004

IUPAC3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one
SMILESO=C(CC(F)(F)F)c1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)6-10(19)11-9(18(20)21)7-17(16-11)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyQNOPBBNODQNLLD-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.92
Rot. Bonds4

About 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one

3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one (PubChem CID 176706004) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one
PubChem CID176706004
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one
SMILESO=C(CC(F)(F)F)c1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)6-10(19)11-9(18(20)21)7-17(16-11)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyQNOPBBNODQNLLD-UHFFFAOYSA-N
XLogP2.92
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-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

Related Compounds

1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
3-ethyl-4-nitro-1-phenylpyrazole
CID 135209242
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
CID 107347095
1-(3-bromophenyl)-4-nitropyrazole-3-carboxamide
CID 138694686
(4-nitro-1-phenylpyrazol-3-yl) formate
CID 135209243
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
CID 107345651
1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid
CID 64552674
4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride
CID 13069707
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347024
1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347117

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one (CID 176706004) is 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one is O=C(CC(F)(F)F)c1nn(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one?
The InChIKey is QNOPBBNODQNLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c13-12(14,15)6-10(19)11-9(18(20)21)7-17(16-11)8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one?
3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one has a molecular weight of 299.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 176706004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).