1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid

C8H10N2O4S — CID 24689706

IUPAC1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C8H10N2O4S/c11-8(12)6-3-9-10(4-6)7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,11,12)
InChIKeyNIDLOHKMRFEPHX-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.06
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid

1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 24689706) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
PubChem CID24689706
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C8H10N2O4S/c11-8(12)6-3-9-10(4-6)7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,11,12)
InChIKeyNIDLOHKMRFEPHX-UHFFFAOYSA-N
XLogP-0.06
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxothiolan-3-yl)pyrazole-4-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

Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
CID 2765020
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
1-(3-hydroxycyclopentyl)pyrazole-4-carboxylic acid
CID 84733356
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 94817945
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 94812859
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-ol
CID 62729829
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
CID 84734851
1-[3-(aminomethyl)cyclopentyl]pyrazole-4-carboxylic acid
CID 84734311
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 56827963
1-[(1R,2R)-2-hydroxycyclohexyl]pyrazole-4-carboxylic acid
CID 94560602
1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazole-4-carboxylic acid
CID 155895758

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (CID 24689706) is 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is NIDLOHKMRFEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c11-8(12)6-3-9-10(4-6)7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,11,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 230.24 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 24689706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).