3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid

C11H12N4O2S — CID 106973536

IUPAC3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid
SMILESCSc1cc(-n2nc(C)c(C(=O)O)c2C)ncn1
InChIInChI=1S/C11H12N4O2S/c1-6-10(11(16)17)7(2)15(14-6)8-4-9(18-3)13-5-12-8/h4-5H,1-3H3,(H,16,17)
InChIKeyDHFFVTLMQVYTJD-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.70
Rot. Bonds3

About 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid

3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid (PubChem CID 106973536) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid
PubChem CID106973536
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid
SMILESCSc1cc(-n2nc(C)c(C(=O)O)c2C)ncn1
InChIInChI=1S/C11H12N4O2S/c1-6-10(11(16)17)7(2)15(14-6)8-4-9(18-3)13-5-12-8/h4-5H,1-3H3,(H,16,17)
InChIKeyDHFFVTLMQVYTJD-UHFFFAOYSA-N
XLogP1.70
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid
CID 106973539
1-(5-chloro-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79733363
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39375252
1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 134440781
1-(4-fluorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117124258
1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 82514238
3,5-dimethyl-1-(4-methyl-3-oxopyrazin-2-yl)pyrazole-4-carboxylic acid
CID 62940986
4-(4-chloro-3-methylpiperidin-1-yl)-6-methylsulfanylpyrimidine
CID 106973827
1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311234
3-[3,5-dimethyl-1-(6-methylpyrimidin-4-yl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296053
2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 106972216

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid (CID 106973536) is 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid is CSc1cc(-n2nc(C)c(C(=O)O)c2C)ncn1.
What is the InChIKey of 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid?
The InChIKey is DHFFVTLMQVYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-6-10(11(16)17)7(2)15(14-6)8-4-9(18-3)13-5-12-8/h4-5H,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid?
3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 106973536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).