[5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol

C9H14F2N2O — CID 176717759

IUPAC[5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol
SMILESCCC(c1cc(CO)nn1C)C(F)F
InChIInChI=1S/C9H14F2N2O/c1-3-7(9(10)11)8-4-6(5-14)12-13(8)2/h4,7,9,14H,3,5H2,1-2H3
InChIKeyWHYAORXJQQTWHW-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.67
Rot. Bonds4

About [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol

[5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol (PubChem CID 176717759) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol
PubChem CID176717759
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name[5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol
SMILESCCC(c1cc(CO)nn1C)C(F)F
InChIInChI=1S/C9H14F2N2O/c1-3-7(9(10)11)8-4-6(5-14)12-13(8)2/h4,7,9,14H,3,5H2,1-2H3
InChIKeyWHYAORXJQQTWHW-UHFFFAOYSA-N
XLogP1.67
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
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-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol?
The IUPAC name of [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol (CID 176717759) is [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol.
What is the SMILES notation for [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol?
The canonical SMILES for [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol is CCC(c1cc(CO)nn1C)C(F)F.
What is the InChIKey of [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol?
The InChIKey is WHYAORXJQQTWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-3-7(9(10)11)8-4-6(5-14)12-13(8)2/h4,7,9,14H,3,5H2,1-2H3.
What are the key properties of [5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol?
[5-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol has a molecular weight of 204.22 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-(1,1-difluorobutan-2-yl)-1-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 176717759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).