5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid

C12H13N3O3S — CID 64780729

IUPAC5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCN(C)C(=O)c1ccn(Cc2ccc(C(=O)O)s2)n1
InChIInChI=1S/C12H13N3O3S/c1-14(2)11(16)9-5-6-15(13-9)7-8-3-4-10(19-8)12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyOPJOWZVCSDLWTG-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.39
Rot. Bonds4

About 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid

5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 64780729) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID64780729
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCN(C)C(=O)c1ccn(Cc2ccc(C(=O)O)s2)n1
InChIInChI=1S/C12H13N3O3S/c1-14(2)11(16)9-5-6-15(13-9)7-8-3-4-10(19-8)12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyOPJOWZVCSDLWTG-UHFFFAOYSA-N
XLogP1.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid (CID 64780729) is 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid is CN(C)C(=O)c1ccn(Cc2ccc(C(=O)O)s2)n1.
What is the InChIKey of 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is OPJOWZVCSDLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-14(2)11(16)9-5-6-15(13-9)7-8-3-4-10(19-8)12(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 64780729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).