1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol

C8H7F3N2O — CID 134165227

IUPAC1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol
SMILESC#CC(O)(c1ccn(C)n1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O/c1-3-7(14,8(9,10)11)6-4-5-13(2)12-6/h1,4-5,14H,2H3
InChIKeyBFYZEPYBYIOHLJ-UHFFFAOYSA-N
MW204.15 g/mol
LogP0.80
Rot. Bonds1

About 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol

1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol (PubChem CID 134165227) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol
PubChem CID134165227
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol
SMILESC#CC(O)(c1ccn(C)n1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O/c1-3-7(14,8(9,10)11)6-4-5-13(2)12-6/h1,4-5,14H,2H3
InChIKeyBFYZEPYBYIOHLJ-UHFFFAOYSA-N
XLogP0.80
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 50.80
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 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol (CID 134165227) is 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol is C#CC(O)(c1ccn(C)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol?
The InChIKey is BFYZEPYBYIOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c1-3-7(14,8(9,10)11)6-4-5-13(2)12-6/h1,4-5,14H,2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol?
1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol has a molecular weight of 204.15 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)but-3-yn-2-ol is sourced from PubChem (CID 134165227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).