3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol

C9H14N2O4S — CID 114633905

IUPAC3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
SMILESCOc1cnn(C)c1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O4S/c1-11-8(7(15-2)5-10-11)9(12)3-4-16(13,14)6-9/h5,12H,3-4,6H2,1-2H3
InChIKeyKRCPTRGSXZANLW-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.57
Rot. Bonds2

About 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol

3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol (PubChem CID 114633905) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
PubChem CID114633905
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
SMILESCOc1cnn(C)c1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O4S/c1-11-8(7(15-2)5-10-11)9(12)3-4-16(13,14)6-9/h5,12H,3-4,6H2,1-2H3
InChIKeyKRCPTRGSXZANLW-UHFFFAOYSA-N
XLogP-0.57
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol 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 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol (CID 114633905) is 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol is COc1cnn(C)c1C1(O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is KRCPTRGSXZANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-11-8(7(15-2)5-10-11)9(12)3-4-16(13,14)6-9/h5,12H,3-4,6H2,1-2H3.
What are the key properties of 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 246.29 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 114633905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).