[1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol

C16H20N2O5S2 — CID 11292051

IUPAC[1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cc(CO)nn2C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C16H20N2O5S2/c1-24(20,21)15-4-2-12(3-5-15)16-10-13(11-19)17-18(16)14-6-8-25(22,23)9-7-14/h2-5,10,14,19H,6-9,11H2,1H3
InChIKeyCSWXUQMHUVWOAN-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.20
Rot. Bonds4

About [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol

[1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol (PubChem CID 11292051) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
PubChem CID11292051
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Name[1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cc(CO)nn2C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C16H20N2O5S2/c1-24(20,21)15-4-2-12(3-5-15)16-10-13(11-19)17-18(16)14-6-8-25(22,23)9-7-14/h2-5,10,14,19H,6-9,11H2,1H3
InChIKeyCSWXUQMHUVWOAN-UHFFFAOYSA-N
XLogP1.20
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
The IUPAC name of [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol (CID 11292051) is [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol is CS(=O)(=O)c1ccc(-c2cc(CO)nn2C2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
The InChIKey is CSWXUQMHUVWOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c1-24(20,21)15-4-2-12(3-5-15)16-10-13(11-19)17-18(16)14-6-8-25(22,23)9-7-14/h2-5,10,14,19H,6-9,11H2,1H3.
What are the key properties of [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol?
[1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol has a molecular weight of 384.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothian-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol is sourced from PubChem (CID 11292051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).