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

C17H21F3N2O4 — CID 4594276

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O4/c1-4-5-12-10-16(24,17(18,19)20)22(21-12)15(23)9-11-6-7-13(25-2)14(8-11)26-3/h6-8,24H,4-5,9-10H2,1-3H3
InChIKeyOQIYDBGLTUUGFK-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.89
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4594276) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID4594276
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O4/c1-4-5-12-10-16(24,17(18,19)20)22(21-12)15(23)9-11-6-7-13(25-2)14(8-11)26-3/h6-8,24H,4-5,9-10H2,1-3H3
InChIKeyOQIYDBGLTUUGFK-UHFFFAOYSA-N
XLogP2.89
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 4594276) is 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCCC1=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-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is OQIYDBGLTUUGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-4-5-12-10-16(24,17(18,19)20)22(21-12)15(23)9-11-6-7-13(25-2)14(8-11)26-3/h6-8,24H,4-5,9-10H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 374.36 g/mol, XLogP of 2.89, 6 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-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4594276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).