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

C11H16N2O4S — CID 43094999

IUPAC1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O4S/c1-2-3-10-9(11(14)15)6-12-13(10)8-4-5-18(16,17)7-8/h6,8H,2-5,7H2,1H3,(H,14,15)
InChIKeyXXAYCYBITVQTQS-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.89
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 43094999) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
PubChem CID43094999
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O4S/c1-2-3-10-9(11(14)15)6-12-13(10)8-4-5-18(16,17)7-8/h6,8H,2-5,7H2,1H3,(H,14,15)
InChIKeyXXAYCYBITVQTQS-UHFFFAOYSA-N
XLogP0.89
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-cycloheptyl-5-propylpyrazole-4-carboxylic acid
CID 61272610
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 43102705
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
CID 43145623
methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
CID 103113559
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
5-amino-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 83240990
1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid
CID 117231837
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
CID 110383681
(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95577778
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid (CID 43094999) is 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)cnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is XXAYCYBITVQTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-2-3-10-9(11(14)15)6-12-13(10)8-4-5-18(16,17)7-8/h6,8H,2-5,7H2,1H3,(H,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 0.89, 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)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43094999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).