5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid

C10H14N2O4S — CID 115092859

IUPAC5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CC2CCCS(=O)(=O)C2)[nH]n1
InChIInChI=1S/C10H14N2O4S/c13-10(14)9-5-8(11-12-9)4-7-2-1-3-17(15,16)6-7/h5,7H,1-4,6H2,(H,11,12)(H,13,14)
InChIKeyMQIAJIRXUOSOMM-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.48
Rot. Bonds3

About 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid

5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 115092859) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID115092859
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CC2CCCS(=O)(=O)C2)[nH]n1
InChIInChI=1S/C10H14N2O4S/c13-10(14)9-5-8(11-12-9)4-7-2-1-3-17(15,16)6-7/h5,7H,1-4,6H2,(H,11,12)(H,13,14)
InChIKeyMQIAJIRXUOSOMM-UHFFFAOYSA-N
XLogP0.48
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid 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 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid (CID 115092859) is 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(CC2CCCS(=O)(=O)C2)[nH]n1.
What is the InChIKey of 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is MQIAJIRXUOSOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c13-10(14)9-5-8(11-12-9)4-7-2-1-3-17(15,16)6-7/h5,7H,1-4,6H2,(H,11,12)(H,13,14).
What are the key properties of 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115092859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).