3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol

C11H15F3N2O — CID 75499149

IUPAC3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
SMILESC=C(C)Cn1cc(CCCO)c(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O/c1-8(2)6-16-7-9(4-3-5-17)10(15-16)11(12,13)14/h7,17H,1,3-6H2,2H3
InChIKeyXFAQZDIEGFWTGQ-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.40
Rot. Bonds5

About 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol

3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol (PubChem CID 75499149) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
PubChem CID75499149
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
SMILESC=C(C)Cn1cc(CCCO)c(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O/c1-8(2)6-16-7-9(4-3-5-17)10(15-16)11(12,13)14/h7,17H,1,3-6H2,2H3
InChIKeyXFAQZDIEGFWTGQ-UHFFFAOYSA-N
XLogP2.40
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol (CID 75499149) is 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol is C=C(C)Cn1cc(CCCO)c(C(F)(F)F)n1.
What is the InChIKey of 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The InChIKey is XFAQZDIEGFWTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-8(2)6-16-7-9(4-3-5-17)10(15-16)11(12,13)14/h7,17H,1,3-6H2,2H3.
What are the key properties of 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol has a molecular weight of 248.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 75499149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).