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

C9H9F3N2O — CID 91648430

IUPAC2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESC#CCn1cc(CCO)c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O/c1-2-4-14-6-7(3-5-15)8(13-14)9(10,11)12/h1,6,15H,3-5H2
InChIKeyKWHAZLXWMDRFRV-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.07
Rot. Bonds3

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

2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol (PubChem CID 91648430) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
PubChem CID91648430
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESC#CCn1cc(CCO)c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O/c1-2-4-14-6-7(3-5-15)8(13-14)9(10,11)12/h1,6,15H,3-5H2
InChIKeyKWHAZLXWMDRFRV-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.07
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-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The IUPAC name of 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol (CID 91648430) is 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The canonical SMILES for 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol is C#CCn1cc(CCO)c(C(F)(F)F)n1.
What is the InChIKey of 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The InChIKey is KWHAZLXWMDRFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-2-4-14-6-7(3-5-15)8(13-14)9(10,11)12/h1,6,15H,3-5H2.
What are the key properties of 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol has a molecular weight of 218.18 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol is sourced from PubChem (CID 91648430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).