2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol

C11H18F2N2O2 — CID 141407058

IUPAC2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol
SMILESCCC(O)C(CO)c1cn(CC)nc1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-3-9(17)8(6-16)7-5-15(4-2)14-10(7)11(12)13/h5,8-9,11,16-17H,3-4,6H2,1-2H3
InChIKeyOAKHLNVHCVACHR-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.69
Rot. Bonds6

About 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol

2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol (PubChem CID 141407058) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol
PubChem CID141407058
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol
SMILESCCC(O)C(CO)c1cn(CC)nc1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-3-9(17)8(6-16)7-5-15(4-2)14-10(7)11(12)13/h5,8-9,11,16-17H,3-4,6H2,1-2H3
InChIKeyOAKHLNVHCVACHR-UHFFFAOYSA-N
XLogP1.69
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-ethyl-1-(4-fluoro-1-methylpyrazol-5-yl)butan-1-ol
CID 139090699
2-[1-Cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 75484875
2-[1-Pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 99700158
2-Ethyl-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]butan-1-ol
CID 102385481
2-[1-(2-Hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66937928
2-[1-(2-Hydroxyethyl)-5-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66938138
2-(1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethan-1-ol
CID 91648430
2-(1-Isopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethanol
CID 118344007
1-[4-Methyl-1-(trifluoromethyl)pyrazol-3-yl]ethanol
CID 130360620
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]-2-methylpentane-1,3-diol
CID 141407050
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-methylbutane-1,3-diol
CID 141407051
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]-2-methylhexane-1,3-diol
CID 141407052

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol?
The IUPAC name of 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol (CID 141407058) is 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol?
The canonical SMILES for 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol is CCC(O)C(CO)c1cn(CC)nc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol?
The InChIKey is OAKHLNVHCVACHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-3-9(17)8(6-16)7-5-15(4-2)14-10(7)11(12)13/h5,8-9,11,16-17H,3-4,6H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol?
2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol has a molecular weight of 248.27 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol is sourced from PubChem (CID 141407058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).