1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid

C9H12N2O5S — CID 117231837

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid
SMILESCOc1cnn(C2CCS(=O)(=O)C2)c1C(=O)O
InChIInChI=1S/C9H12N2O5S/c1-16-7-4-10-11(8(7)9(12)13)6-2-3-17(14,15)5-6/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyOJJUHEBSEDPZOC-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.05
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid

1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid (PubChem CID 117231837) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid
PubChem CID117231837
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid
SMILESCOc1cnn(C2CCS(=O)(=O)C2)c1C(=O)O
InChIInChI=1S/C9H12N2O5S/c1-16-7-4-10-11(8(7)9(12)13)6-2-3-17(14,15)5-6/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyOJJUHEBSEDPZOC-UHFFFAOYSA-N
XLogP-0.05
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclobutyl-4-methoxypyrazole-5-carboxylic acid
CID 117233148
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 43102705
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999
1-cyclohexyl-4-cyclohexyloxypyrazole-5-carboxylic acid
CID 117233178
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641974
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
5-amino-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 83240990
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 139008471
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
CID 103105768

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid (CID 117231837) is 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid is COc1cnn(C2CCS(=O)(=O)C2)c1C(=O)O.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid?
The InChIKey is OJJUHEBSEDPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-16-7-4-10-11(8(7)9(12)13)6-2-3-17(14,15)5-6/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid is sourced from PubChem (CID 117231837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).