1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one

C17H21F3N2O3 — CID 2959983

IUPAC1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESCCCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-2-3-7-13-11-16(25,17(18,19)20)22(21-13)15(24)10-9-12-6-4-5-8-14(12)23/h4-6,8,23,25H,2-3,7,9-11H2,1H3
InChIKeyNLTMCAOBMVTPLF-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.35
Rot. Bonds6

About 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one

1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one (PubChem CID 2959983) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
PubChem CID2959983
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESCCCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-2-3-7-13-11-16(25,17(18,19)20)22(21-13)15(24)10-9-12-6-4-5-8-14(12)23/h4-6,8,23,25H,2-3,7,9-11H2,1H3
InChIKeyNLTMCAOBMVTPLF-UHFFFAOYSA-N
XLogP3.35
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one (CID 2959983) is 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one is CCCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The InChIKey is NLTMCAOBMVTPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-2-3-7-13-11-16(25,17(18,19)20)22(21-13)15(24)10-9-12-6-4-5-8-14(12)23/h4-6,8,23,25H,2-3,7,9-11H2,1H3.
What are the key properties of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one has a molecular weight of 358.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 2959983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).