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

C12H18N2O4S — CID 107430847

IUPAC1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
SMILESCCc1nn(C2CCS(=O)(=O)C2)c(CC)c1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-9-11(12(15)16)10(4-2)14(13-9)8-5-6-19(17,18)7-8/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyDYCFHXZSLNXFMX-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.07
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid (PubChem CID 107430847) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
PubChem CID107430847
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
SMILESCCc1nn(C2CCS(=O)(=O)C2)c(CC)c1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-9-11(12(15)16)10(4-2)14(13-9)8-5-6-19(17,18)7-8/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyDYCFHXZSLNXFMX-UHFFFAOYSA-N
XLogP1.07
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
CID 43145623
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-sulfonamide
CID 82698827
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999
1-cyclohexyl-3-ethyl-5-methoxypyrazole-4-carboxylic acid
CID 117124434
methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
CID 103105768
5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide
CID 166371703
1-(1-cyclohexyl-3,5-diethylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 82699740
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
1-(1-cyclopropylethyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430880
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 43102705

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid (CID 107430847) is 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid is CCc1nn(C2CCS(=O)(=O)C2)c(CC)c1C(=O)O.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid?
The InChIKey is DYCFHXZSLNXFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-9-11(12(15)16)10(4-2)14(13-9)8-5-6-19(17,18)7-8/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 1.07, 4 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)-3,5-diethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107430847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).