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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Related Compounds

2-[1-pentyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 110006317
2-[1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 86814697
2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 110006291
2-[1-[(2,6-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 110019055
N-(3,3-dimethylbutyl)-2-[4-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 110006362
2-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 99819881
2-[1-[(2-chloro-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 110006327
2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 86815616
3-[1-[(1-propyltetrazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
CID 110006205
1,4-diethyl-3-(trifluoromethyl)pyrazole
CID 155736271
2-[1-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 110006274
2-[1-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 110006370

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).