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

C12H13N3O3S — CID 64781113

IUPAC3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCN(C)C(=O)c1ccn(Cc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H13N3O3S/c1-14(2)11(16)9-3-5-15(13-9)7-8-4-6-19-10(8)12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDBBJFCOVHBDUMQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.39
Rot. Bonds4

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

3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 64781113) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID64781113
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCN(C)C(=O)c1ccn(Cc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H13N3O3S/c1-14(2)11(16)9-3-5-15(13-9)7-8-4-6-19-10(8)12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDBBJFCOVHBDUMQ-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 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid (CID 64781113) is 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid is CN(C)C(=O)c1ccn(Cc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is DBBJFCOVHBDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-14(2)11(16)9-3-5-15(13-9)7-8-4-6-19-10(8)12(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[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 3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 64781113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).