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

C9H9F3N2O — CID 122452186

IUPAC1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol
SMILESCC#CC(O)(c1ccn(C)n1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-3-5-8(15,9(10,11)12)7-4-6-14(2)13-7/h4,6,15H,1-2H3
InChIKeyOMZNMZGESIXMOR-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.19
Rot. Bonds1

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

1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol (PubChem CID 122452186) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol
PubChem CID122452186
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol
SMILESCC#CC(O)(c1ccn(C)n1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-3-5-8(15,9(10,11)12)7-4-6-14(2)13-7/h4,6,15H,1-2H3
InChIKeyOMZNMZGESIXMOR-UHFFFAOYSA-N
XLogP1.19
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.19
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)pent-3-yn-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol (CID 122452186) is 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol is CC#CC(O)(c1ccn(C)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol?
The InChIKey is OMZNMZGESIXMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-3-5-8(15,9(10,11)12)7-4-6-14(2)13-7/h4,6,15H,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol?
1,1,1-trifluoro-2-(1-methylpyrazol-3-yl)pent-3-yn-2-ol has a molecular weight of 218.18 g/mol, XLogP of 1.19, 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)pent-3-yn-2-ol is sourced from PubChem (CID 122452186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).