2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol

C11H13F3N2O — CID 99700158

IUPAC2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESCC#CCCn1cc(CCO)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O/c1-2-3-4-6-16-8-9(5-7-17)10(15-16)11(12,13)14/h8,17H,4-7H2,1H3
InChIKeyLEDSQUFEGATPQL-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.85
Rot. Bonds4

About 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol

2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol (PubChem CID 99700158) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
PubChem CID99700158
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESCC#CCCn1cc(CCO)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O/c1-2-3-4-6-16-8-9(5-7-17)10(15-16)11(12,13)14/h8,17H,4-7H2,1H3
InChIKeyLEDSQUFEGATPQL-UHFFFAOYSA-N
XLogP1.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The IUPAC name of 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol (CID 99700158) is 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The canonical SMILES for 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol is CC#CCCn1cc(CCO)c(C(F)(F)F)n1.
What is the InChIKey of 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The InChIKey is LEDSQUFEGATPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-2-3-4-6-16-8-9(5-7-17)10(15-16)11(12,13)14/h8,17H,4-7H2,1H3.
What are the key properties of 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol has a molecular weight of 246.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol is sourced from PubChem (CID 99700158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).