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

C11H14N2O4S — CID 43102705

IUPAC5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCS(=O)(=O)C2)c1C1CC1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-5-12-13(10(9)7-1-2-7)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)
InChIKeyOSNXDMYPNFWFOC-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.82
Rot. Bonds3

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

5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 43102705) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
PubChem CID43102705
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCS(=O)(=O)C2)c1C1CC1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-5-12-13(10(9)7-1-2-7)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)
InChIKeyOSNXDMYPNFWFOC-UHFFFAOYSA-N
XLogP0.82
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999
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
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95577778
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
CID 110383681
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one
CID 95589823
1-cyclopropyl-5-fluoropyrazole-4-carboxylic acid
CID 115013687

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (CID 43102705) is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCS(=O)(=O)C2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is OSNXDMYPNFWFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)9-5-12-13(10(9)7-1-2-7)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15).
What are the key properties of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43102705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).