4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one

C15H18N2O3S — CID 52995944

IUPAC4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-11-14(9-12-5-3-2-4-6-12)15(18)17(16-11)13-7-8-21(19,20)10-13/h2-6,13,16H,7-10H2,1H3
InChIKeyGULSWIZNDZSPQR-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.44
Rot. Bonds3

About 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one

4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 52995944) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID52995944
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-11-14(9-12-5-3-2-4-6-12)15(18)17(16-11)13-7-8-21(19,20)10-13/h2-6,13,16H,7-10H2,1H3
InChIKeyGULSWIZNDZSPQR-UHFFFAOYSA-N
XLogP1.44
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 52995944) is 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is GULSWIZNDZSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-11-14(9-12-5-3-2-4-6-12)15(18)17(16-11)13-7-8-21(19,20)10-13/h2-6,13,16H,7-10H2,1H3.
What are the key properties of 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 306.39 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 52995944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).