5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol

C14H26N2O — CID 103027764

IUPAC5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol
SMILESCC(CC(O)CCc1cnn(C)c1)C(C)(C)C
InChIInChI=1S/C14H26N2O/c1-11(14(2,3)4)8-13(17)7-6-12-9-15-16(5)10-12/h9-11,13,17H,6-8H2,1-5H3
InChIKeyNXBROLPEUPJCAE-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.79
Rot. Bonds5

About 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol

5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol (PubChem CID 103027764) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol.

Molecular Properties

Compound Name5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol
PubChem CID103027764
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol
SMILESCC(CC(O)CCc1cnn(C)c1)C(C)(C)C
InChIInChI=1S/C14H26N2O/c1-11(14(2,3)4)8-13(17)7-6-12-9-15-16(5)10-12/h9-11,13,17H,6-8H2,1-5H3
InChIKeyNXBROLPEUPJCAE-UHFFFAOYSA-N
XLogP2.79
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Methyl-1H-pyrazol-4-yl)propan-1-ol
CID 18801405
3-amino-2-((1-methyl-1H-pyrazol-4-yl)methyl)propan-1-ol dihydrochloride
CID 91662899
(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97384246
(2S)-1,1,1-trifluoro-3-(4-pentan-2-ylpyrazol-1-yl)propan-2-ol
CID 134364541
3-(1-Methylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 103027882
3-(1-Methylpyrazol-4-yl)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 103027884
1-(4,4-Difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103027886
3-(1-Methylpyrazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 103027894
{1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-propylpiperidin-3-yl}methanol
CID 70769190
3-Amino-2-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-ol
CID 43199852
{1-[amino(1-methyl-1H-pyrazol-4-yl)methyl]cyclobutyl}methanol
CID 119053274
5,5-Difluoro-2-[1-(methoxymethyl)pyrazol-4-yl]cyclohexan-1-ol
CID 89963305

Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol?
The IUPAC name of 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol (CID 103027764) is 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol.
What is the SMILES notation for 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol?
The canonical SMILES for 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol is CC(CC(O)CCc1cnn(C)c1)C(C)(C)C.
What is the InChIKey of 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol?
The InChIKey is NXBROLPEUPJCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-11(14(2,3)4)8-13(17)7-6-12-9-15-16(5)10-12/h9-11,13,17H,6-8H2,1-5H3.
What are the key properties of 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol?
5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol has a molecular weight of 238.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethyl-1-(1-methylpyrazol-4-yl)heptan-3-ol is sourced from PubChem (CID 103027764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).