1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid

C14H12N4O2S — CID 2381969

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
SMILESCc1cc(C)nc(-n2nc(-c3cccs3)cc2C(=O)O)n1
InChIInChI=1S/C14H12N4O2S/c1-8-6-9(2)16-14(15-8)18-11(13(19)20)7-10(17-18)12-4-3-5-21-12/h3-7H,1-2H3,(H,19,20)
InChIKeyBKGWCHVTYLOZOO-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.71
Rot. Bonds3

About 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid

1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid (PubChem CID 2381969) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
PubChem CID2381969
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
SMILESCc1cc(C)nc(-n2nc(-c3cccs3)cc2C(=O)O)n1
InChIInChI=1S/C14H12N4O2S/c1-8-6-9(2)16-14(15-8)18-11(13(19)20)7-10(17-18)12-4-3-5-21-12/h3-7H,1-2H3,(H,19,20)
InChIKeyBKGWCHVTYLOZOO-UHFFFAOYSA-N
XLogP2.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid (CID 2381969) is 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid is Cc1cc(C)nc(-n2nc(-c3cccs3)cc2C(=O)O)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid?
The InChIKey is BKGWCHVTYLOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-6-9(2)16-14(15-8)18-11(13(19)20)7-10(17-18)12-4-3-5-21-12/h3-7H,1-2H3,(H,19,20).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid?
1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-thiophen-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 2381969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).