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

C13H22F2N2O2 — CID 141407059

IUPAC2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol
SMILESCCCCC(O)C(C)(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C13H22F2N2O2/c1-4-5-6-10(19)13(2,8-18)9-7-17(3)16-11(9)12(14)15/h7,10,12,18-19H,4-6,8H2,1-3H3
InChIKeyFIGCJJLKUOGZLI-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.16
Rot. Bonds7

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

2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol (PubChem CID 141407059) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol
PubChem CID141407059
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol
SMILESCCCCC(O)C(C)(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C13H22F2N2O2/c1-4-5-6-10(19)13(2,8-18)9-7-17(3)16-11(9)12(14)15/h7,10,12,18-19H,4-6,8H2,1-3H3
InChIKeyFIGCJJLKUOGZLI-UHFFFAOYSA-N
XLogP2.16
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.16
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-[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-ethylpyrazol-4-yl]-2-methylheptane-1,3-diol
CID 141407060
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol
CID 141407061
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-methylhexane-1,3-diol
CID 141407062

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol?
The IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol (CID 141407059) is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol?
The canonical SMILES for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol is CCCCC(O)C(C)(CO)c1cn(C)nc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol?
The InChIKey is FIGCJJLKUOGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-4-5-6-10(19)13(2,8-18)9-7-17(3)16-11(9)12(14)15/h7,10,12,18-19H,4-6,8H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol?
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methylheptane-1,3-diol has a molecular weight of 276.33 g/mol, XLogP of 2.16, 7 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-methylheptane-1,3-diol is sourced from PubChem (CID 141407059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).