5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid

C11H9ClN2O2S — CID 82305239

IUPAC5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)cc1-c1ccc(Cl)s1
InChIInChI=1S/C11H9ClN2O2S/c1-2-5-14-8(6-7(13-14)11(15)16)9-3-4-10(12)17-9/h2-4,6H,1,5H2,(H,15,16)
InChIKeyUWIYRNJKZBQVPT-UHFFFAOYSA-N
MW268.73 g/mol
LogP3.15
Rot. Bonds4

About 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid

5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid (PubChem CID 82305239) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid
PubChem CID82305239
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)cc1-c1ccc(Cl)s1
InChIInChI=1S/C11H9ClN2O2S/c1-2-5-14-8(6-7(13-14)11(15)16)9-3-4-10(12)17-9/h2-4,6H,1,5H2,(H,15,16)
InChIKeyUWIYRNJKZBQVPT-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(5-chlorothiophen-2-yl)-1-propylpyrazole-3-carboxylic acid
CID 42879169
1-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)pyrazole-3-carboxylic acid
CID 28543080
5-(2,5-dimethylphenyl)-1-prop-2-enylpyrazole-3-carboxylic acid
CID 82299597
5-(2,4-dimethylphenyl)-1-prop-2-enylpyrazole-3-carboxylic acid
CID 82299599
1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 23018841
6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
5-(5-chlorothiophen-2-yl)-N-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide
CID 46104522
5-(5-chlorothiophen-2-yl)-1-ethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 46104502
5-(5-chlorothiophen-2-yl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 46104521
5-(5-chlorothiophen-2-yl)-1-methyl-N-propylpyrazole-3-carboxamide
CID 110336625
5-(5-chlorothiophen-2-yl)-N-(3-methoxyphenyl)-1-propylpyrazole-3-carboxamide
CID 46105080
3-(5-chlorothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 82293487

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid (CID 82305239) is 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid is C=CCn1nc(C(=O)O)cc1-c1ccc(Cl)s1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid?
The InChIKey is UWIYRNJKZBQVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-2-5-14-8(6-7(13-14)11(15)16)9-3-4-10(12)17-9/h2-4,6H,1,5H2,(H,15,16).
What are the key properties of 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid?
5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid has a molecular weight of 268.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82305239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).