[1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol

C20H30N2O3S — CID 11326428

IUPAC[1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
SMILESCC(C)CC(CC(C)C)n1nc(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H30N2O3S/c1-14(2)10-18(11-15(3)4)22-20(12-17(13-23)21-22)16-6-8-19(9-7-16)26(5,24)25/h6-9,12,14-15,18,23H,10-11,13H2,1-5H3
InChIKeyOKYBZPNLFMRGQH-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.08
Rot. Bonds8

About [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol

[1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol (PubChem CID 11326428) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
PubChem CID11326428
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name[1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
SMILESCC(C)CC(CC(C)C)n1nc(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H30N2O3S/c1-14(2)10-18(11-15(3)4)22-20(12-17(13-23)21-22)16-6-8-19(9-7-16)26(5,24)25/h6-9,12,14-15,18,23H,10-11,13H2,1-5H3
InChIKeyOKYBZPNLFMRGQH-UHFFFAOYSA-N
XLogP4.08
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
The IUPAC name of [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol (CID 11326428) is [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol.
What is the SMILES notation for [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
The canonical SMILES for [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol is CC(C)CC(CC(C)C)n1nc(CO)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
The InChIKey is OKYBZPNLFMRGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-14(2)10-18(11-15(3)4)22-20(12-17(13-23)21-22)16-6-8-19(9-7-16)26(5,24)25/h6-9,12,14-15,18,23H,10-11,13H2,1-5H3.
What are the key properties of [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
[1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol has a molecular weight of 378.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol is sourced from PubChem (CID 11326428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).