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

C11H18F2N2O2 — CID 141407057

IUPAC2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol
SMILESCCCC(O)C(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-3-4-9(17)8(6-16)7-5-15(2)14-10(7)11(12)13/h5,8-9,11,16-17H,3-4,6H2,1-2H3
InChIKeyHTQHOCQAXYBQRB-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.59
Rot. Bonds6

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

2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol (PubChem CID 141407057) 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]hexane-1,3-diol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol
PubChem CID141407057
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol
SMILESCCCC(O)C(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-3-4-9(17)8(6-16)7-5-15(2)14-10(7)11(12)13/h5,8-9,11,16-17H,3-4,6H2,1-2H3
InChIKeyHTQHOCQAXYBQRB-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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
4,4-Difluoro-2-(2-methylpyrazol-3-yl)cyclopentan-1-ol
CID 89962693
(1S*,2R*)-4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclopentanol
CID 89962695
(1S,2R)-5,5-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohexanol
CID 89962726
4,4-Difluoro-2-(2-methylpyrazol-3-yl)cyclohexan-1-ol
CID 89963010
(1S*,2R*)-4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohexanol
CID 89963011
5,5-Difluoro-2-(2-methylpyrazol-3-yl)cyclohexan-1-ol
CID 89963152
5,5-Difluoro-2-[1-(methoxymethyl)pyrazol-4-yl]cyclohexan-1-ol
CID 89963305
trans-(1S,2R)-5,5-difluoro-2-[1-(methoxymethyl)pyrazol-4-yl]cyclohexan-1-ol
CID 89963306
3,3-Difluoro-2-(2-methylpyrazol-3-yl)cyclohexan-1-ol
CID 89963530
(1S*,2R*)-3,3-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohexanol
CID 89963531
(2R)-5,5-difluoro-2-(2-methylpyrazol-3-yl)cyclohexan-1-ol
CID 122657903

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol?
The IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol (CID 141407057) is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol?
The canonical SMILES for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol is CCCC(O)C(CO)c1cn(C)nc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol?
The InChIKey is HTQHOCQAXYBQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-3-4-9(17)8(6-16)7-5-15(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-methylpyrazol-4-yl]hexane-1,3-diol?
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]hexane-1,3-diol has a molecular weight of 248.27 g/mol, XLogP of 1.59, 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-methylpyrazol-4-yl]hexane-1,3-diol is sourced from PubChem (CID 141407057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).