2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol

C11H18F2N2O2 — CID 141407061

IUPAC2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol
SMILESCCC(O)C(C)(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-4-8(17)11(2,6-16)7-5-15(3)14-9(7)10(12)13/h5,8,10,16-17H,4,6H2,1-3H3
InChIKeyWZCAEIGJVGQLCL-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.38
Rot. Bonds5

About 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol

2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol (PubChem CID 141407061) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol
PubChem CID141407061
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol
SMILESCCC(O)C(C)(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-4-8(17)11(2,6-16)7-5-15(3)14-9(7)10(12)13/h5,8,10,16-17H,4,6H2,1-3H3
InChIKeyWZCAEIGJVGQLCL-UHFFFAOYSA-N
XLogP1.38
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Ethyl-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]butan-1-ol
CID 102385481
2-(1-Isopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethanol
CID 118344007
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
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol
CID 141407053
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]pentane-1,3-diol
CID 141407055
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol
CID 141407056
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol
CID 141407057
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol
CID 141407058
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol
CID 141407059
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]-2-methylheptane-1,3-diol
CID 141407060

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol?
The IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol (CID 141407061) is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol?
The canonical SMILES for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol is CCC(O)C(C)(CO)c1cn(C)nc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol?
The InChIKey is WZCAEIGJVGQLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-4-8(17)11(2,6-16)7-5-15(3)14-9(7)10(12)13/h5,8,10,16-17H,4,6H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol?
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol has a molecular weight of 248.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol is sourced from PubChem (CID 141407061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).