5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole

C15H16F4N2O — CID 70811888

IUPAC5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCCCCOc1cc(C(F)(F)F)nn1-c1ccc(F)cc1C
InChIInChI=1S/C15H16F4N2O/c1-3-4-7-22-14-9-13(15(17,18)19)20-21(14)12-6-5-11(16)8-10(12)2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyIKKPZPKSUNQNQJ-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.52
Rot. Bonds5

About 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole

5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 70811888) has the molecular formula C15H16F4N2O and a molecular weight of 316.30 g/mol. Its IUPAC name is 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID70811888
Molecular FormulaC15H16F4N2O
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Name5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCCCCOc1cc(C(F)(F)F)nn1-c1ccc(F)cc1C
InChIInChI=1S/C15H16F4N2O/c1-3-4-7-22-14-9-13(15(17,18)19)20-21(14)12-6-5-11(16)8-10(12)2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyIKKPZPKSUNQNQJ-UHFFFAOYSA-N
XLogP4.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole (CID 70811888) is 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole is CCCCOc1cc(C(F)(F)F)nn1-c1ccc(F)cc1C.
What is the InChIKey of 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is IKKPZPKSUNQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O/c1-3-4-7-22-14-9-13(15(17,18)19)20-21(14)12-6-5-11(16)8-10(12)2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole?
5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 316.30 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70811888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).