[3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane

C14H30F2N2O — CID 145222067

IUPAC[3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane
SMILESCC.CC.CC.Cc1c(CO)c(C(C)(F)F)nn1C
InChIInChI=1S/C8H12F2N2O.3C2H6/c1-5-6(4-13)7(8(2,9)10)11-12(5)3;3*1-2/h13H,4H2,1-3H3;3*1-2H3
InChIKeyCQKZOBUILPSNFC-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.41
Rot. Bonds2

About [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane

[3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane (PubChem CID 145222067) has the molecular formula C14H30F2N2O and a molecular weight of 280.40 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane
PubChem CID145222067
Molecular FormulaC14H30F2N2O
Molecular Weight280.40 g/mol
Exact Mass280.23
IUPAC Name[3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane
SMILESCC.CC.CC.Cc1c(CO)c(C(C)(F)F)nn1C
InChIInChI=1S/C8H12F2N2O.3C2H6/c1-5-6(4-13)7(8(2,9)10)11-12(5)3;3*1-2/h13H,4H2,1-3H3;3*1-2H3
InChIKeyCQKZOBUILPSNFC-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane?
The IUPAC name of [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane (CID 145222067) is [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane.
What is the SMILES notation for [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane?
The canonical SMILES for [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane is CC.CC.CC.Cc1c(CO)c(C(C)(F)F)nn1C.
What is the InChIKey of [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane?
The InChIKey is CQKZOBUILPSNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O.3C2H6/c1-5-6(4-13)7(8(2,9)10)11-12(5)3;3*1-2/h13H,4H2,1-3H3;3*1-2H3.
What are the key properties of [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane?
[3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane has a molecular weight of 280.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)-1,5-dimethylpyrazol-4-yl]methanol;ethane is sourced from PubChem (CID 145222067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).