4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H14N4O3S — CID 62127396

IUPAC4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCn1cc(CSc2nc(=O)[nH]c(C)c2C(=O)O)cn1
InChIInChI=1S/C12H14N4O3S/c1-3-16-5-8(4-13-16)6-20-10-9(11(17)18)7(2)14-12(19)15-10/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyIYLQXSAIIVQBIF-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.29
Rot. Bonds5

About 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62127396) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62127396
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCn1cc(CSc2nc(=O)[nH]c(C)c2C(=O)O)cn1
InChIInChI=1S/C12H14N4O3S/c1-3-16-5-8(4-13-16)6-20-10-9(11(17)18)7(2)14-12(19)15-10/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyIYLQXSAIIVQBIF-UHFFFAOYSA-N
XLogP1.29
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 62127396) is 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCn1cc(CSc2nc(=O)[nH]c(C)c2C(=O)O)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IYLQXSAIIVQBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-16-5-8(4-13-16)6-20-10-9(11(17)18)7(2)14-12(19)15-10/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19).
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62127396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).