1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid

C11H12N4O3 — CID 136989647

IUPAC1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
SMILESCCc1nc(-n2cc(C(=O)O)c(C)n2)cc(=O)[nH]1
InChIInChI=1S/C11H12N4O3/c1-3-8-12-9(4-10(16)13-8)15-5-7(11(17)18)6(2)14-15/h4-5H,3H2,1-2H3,(H,17,18)(H,12,13,16)
InChIKeyBVFQVUOPABMQEN-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.52
Rot. Bonds3

About 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 136989647) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
PubChem CID136989647
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
SMILESCCc1nc(-n2cc(C(=O)O)c(C)n2)cc(=O)[nH]1
InChIInChI=1S/C11H12N4O3/c1-3-8-12-9(4-10(16)13-8)15-5-7(11(17)18)6(2)14-15/h4-5H,3H2,1-2H3,(H,17,18)(H,12,13,16)
InChIKeyBVFQVUOPABMQEN-UHFFFAOYSA-N
XLogP0.52
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrazole-3-carboxamide
CID 136721552
2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958753
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 136959263
2-ethyl-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 137015939
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
CID 136978431
2-ethyl-4-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136989887
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 136972432
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 136792246
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 136958715
2-ethyl-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137008951
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689832
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 136958352

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid (CID 136989647) is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid is CCc1nc(-n2cc(C(=O)O)c(C)n2)cc(=O)[nH]1.
What is the InChIKey of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is BVFQVUOPABMQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-3-8-12-9(4-10(16)13-8)15-5-7(11(17)18)6(2)14-15/h4-5H,3H2,1-2H3,(H,17,18)(H,12,13,16).
What are the key properties of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 136989647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).