5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid

C12H13ClN4O2 — CID 43328249

IUPAC5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-4-8-9(11(18)19)10(13)17(16-8)12-14-6(2)5-7(3)15-12/h5H,4H2,1-3H3,(H,18,19)
InChIKeyLCECNCRWHRNGHY-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.19
Rot. Bonds3

About 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid

5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid (PubChem CID 43328249) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid
PubChem CID43328249
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-4-8-9(11(18)19)10(13)17(16-8)12-14-6(2)5-7(3)15-12/h5H,4H2,1-3H3,(H,18,19)
InChIKeyLCECNCRWHRNGHY-UHFFFAOYSA-N
XLogP2.19
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid (CID 43328249) is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid is CCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid?
The InChIKey is LCECNCRWHRNGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-4-8-9(11(18)19)10(13)17(16-8)12-14-6(2)5-7(3)15-12/h5H,4H2,1-3H3,(H,18,19).
What are the key properties of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid?
5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid has a molecular weight of 280.72 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43328249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).