[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone

C13H12F3N3O4 — CID 4093533

IUPAC[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCCC1(O)C=C(C(F)(F)F)NN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12F3N3O4/c1-2-12(21)7-10(13(14,15)16)17-18(12)11(20)8-4-3-5-9(6-8)19(22)23/h3-7,17,21H,2H2,1H3
InChIKeyYMUDCVVFIKEKDN-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.10
Rot. Bonds3

About [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone

[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 4093533) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone
PubChem CID4093533
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCCC1(O)C=C(C(F)(F)F)NN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12F3N3O4/c1-2-12(21)7-10(13(14,15)16)17-18(12)11(20)8-4-3-5-9(6-8)19(22)23/h3-7,17,21H,2H2,1H3
InChIKeyYMUDCVVFIKEKDN-UHFFFAOYSA-N
XLogP2.10
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
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-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone 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

[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
3-nitrobenzoyl iodide
CID 87511250
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
CID 174268515
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
CID 2869187
3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340817
3-nitrobenzoic acid;non-1-ene
CID 67066663

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone (CID 4093533) is [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone is CCC1(O)C=C(C(F)(F)F)NN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is YMUDCVVFIKEKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c1-2-12(21)7-10(13(14,15)16)17-18(12)11(20)8-4-3-5-9(6-8)19(22)23/h3-7,17,21H,2H2,1H3.
What are the key properties of [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone?
[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 331.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 4093533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).