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

C12H20F2N2O2 — CID 141407053

IUPAC2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol
SMILESCCCCC(O)C(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C12H20F2N2O2/c1-3-4-5-10(18)9(7-17)8-6-16(2)15-11(8)12(13)14/h6,9-10,12,17-18H,3-5,7H2,1-2H3
InChIKeyAANNCSQHGMVCDG-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.98
Rot. Bonds7

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

2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol (PubChem CID 141407053) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol
PubChem CID141407053
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol
SMILESCCCCC(O)C(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C12H20F2N2O2/c1-3-4-5-10(18)9(7-17)8-6-16(2)15-11(8)12(13)14/h6,9-10,12,17-18H,3-5,7H2,1-2H3
InChIKeyAANNCSQHGMVCDG-UHFFFAOYSA-N
XLogP1.98
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.98
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
5,5-Difluoro-2-[2-(2-methoxyethoxymethyl)pyrazol-3-yl]cyclohexan-1-ol
CID 89962446
(1S*,2R*)-5,5-Difluoro-2-{1-[(2-methoxyethoxy)methyl]-1H-pyrazol-5-yl}cyclohexanol
CID 89962450
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
4,4-Difluoro-2-[2-(2-methoxyethoxymethyl)pyrazol-3-yl]cyclohexan-1-ol
CID 89963375

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol?
The IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol (CID 141407053) is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol?
The canonical SMILES for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol is CCCCC(O)C(CO)c1cn(C)nc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol?
The InChIKey is AANNCSQHGMVCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-3-4-5-10(18)9(7-17)8-6-16(2)15-11(8)12(13)14/h6,9-10,12,17-18H,3-5,7H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol?
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]heptane-1,3-diol has a molecular weight of 262.30 g/mol, XLogP of 1.98, 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]heptane-1,3-diol is sourced from PubChem (CID 141407053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).