[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone

C13H13F3N2O3 — CID 2869179

IUPAC[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc(O)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O3/c1-2-9-7-12(21,13(14,15)16)18(17-9)11(20)8-3-5-10(19)6-4-8/h3-6,19,21H,2,7H2,1H3
InChIKeyNNYOVILZRCFVML-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.26
Rot. Bonds2

About [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone

[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone (PubChem CID 2869179) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
PubChem CID2869179
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc(O)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O3/c1-2-9-7-12(21,13(14,15)16)18(17-9)11(20)8-3-5-10(19)6-4-8/h3-6,19,21H,2,7H2,1H3
InChIKeyNNYOVILZRCFVML-UHFFFAOYSA-N
XLogP2.26
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone 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 [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone (CID 2869179) is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone is CCC1=NN(C(=O)c2ccc(O)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is NNYOVILZRCFVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-9-7-12(21,13(14,15)16)18(17-9)11(20)8-3-5-10(19)6-4-8/h3-6,19,21H,2,7H2,1H3.
What are the key properties of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 302.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 2869179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).