2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C16H19F3N2O4 — CID 3716780

IUPAC2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O4/c1-4-11-9-15(23,16(17,18)19)21(20-11)14(22)8-10-5-6-12(24-2)13(7-10)25-3/h5-7,23H,4,8-9H2,1-3H3
InChIKeyMXMJTRXMVBBKIS-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.50
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3716780) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3716780
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O4/c1-4-11-9-15(23,16(17,18)19)21(20-11)14(22)8-10-5-6-12(24-2)13(7-10)25-3/h5-7,23H,4,8-9H2,1-3H3
InChIKeyMXMJTRXMVBBKIS-UHFFFAOYSA-N
XLogP2.50
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-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-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3716780) is 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is MXMJTRXMVBBKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-4-11-9-15(23,16(17,18)19)21(20-11)14(22)8-10-5-6-12(24-2)13(7-10)25-3/h5-7,23H,4,8-9H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 360.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3716780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).