5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol

C9H13F3N2O — CID 79953283

IUPAC5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol
SMILESCn1cc(CC(O)CCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2O/c1-14-6-7(5-13-14)4-8(15)2-3-9(10,11)12/h5-6,8,15H,2-4H2,1H3
InChIKeyIHTGOKWVXLVHAR-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.67
Rot. Bonds4

About 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol

5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol (PubChem CID 79953283) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol
PubChem CID79953283
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol
SMILESCn1cc(CC(O)CCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2O/c1-14-6-7(5-13-14)4-8(15)2-3-9(10,11)12/h5-6,8,15H,2-4H2,1H3
InChIKeyIHTGOKWVXLVHAR-UHFFFAOYSA-N
XLogP1.67
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol?
The IUPAC name of 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol (CID 79953283) is 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol.
What is the SMILES notation for 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol?
The canonical SMILES for 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol is Cn1cc(CC(O)CCC(F)(F)F)cn1.
What is the InChIKey of 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol?
The InChIKey is IHTGOKWVXLVHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-14-6-7(5-13-14)4-8(15)2-3-9(10,11)12/h5-6,8,15H,2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol?
5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol has a molecular weight of 222.21 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-ol is sourced from PubChem (CID 79953283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).