5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol

C21H21F3N2O3 — CID 3525396

IUPAC5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCCCCOc1ccc(-c2nn(C)c(C(F)(F)F)c2Oc2ccccc2)c(O)c1
InChIInChI=1S/C21H21F3N2O3/c1-3-4-12-28-15-10-11-16(17(27)13-15)18-19(29-14-8-6-5-7-9-14)20(21(22,23)24)26(2)25-18/h5-11,13,27H,3-4,12H2,1-2H3
InChIKeyOCEOTEGJXBINEX-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.78
Rot. Bonds7

About 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol

5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol (PubChem CID 3525396) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol
PubChem CID3525396
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCCCCOc1ccc(-c2nn(C)c(C(F)(F)F)c2Oc2ccccc2)c(O)c1
InChIInChI=1S/C21H21F3N2O3/c1-3-4-12-28-15-10-11-16(17(27)13-15)18-19(29-14-8-6-5-7-9-14)20(21(22,23)24)26(2)25-18/h5-11,13,27H,3-4,12H2,1-2H3
InChIKeyOCEOTEGJXBINEX-UHFFFAOYSA-N
XLogP5.78
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol 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 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The IUPAC name of 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol (CID 3525396) is 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol.
What is the SMILES notation for 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The canonical SMILES for 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol is CCCCOc1ccc(-c2nn(C)c(C(F)(F)F)c2Oc2ccccc2)c(O)c1.
What is the InChIKey of 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The InChIKey is OCEOTEGJXBINEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-3-4-12-28-15-10-11-16(17(27)13-15)18-19(29-14-8-6-5-7-9-14)20(21(22,23)24)26(2)25-18/h5-11,13,27H,3-4,12H2,1-2H3.
What are the key properties of 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol?
5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol has a molecular weight of 406.40 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol is sourced from PubChem (CID 3525396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).