1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid

C13H16N4O2S — CID 116630073

IUPAC1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
SMILESCc1nc(SCc2c(C(=O)O)cnn2C)nc(C)c1C
InChIInChI=1S/C13H16N4O2S/c1-7-8(2)15-13(16-9(7)3)20-6-11-10(12(18)19)5-14-17(11)4/h5H,6H2,1-4H3,(H,18,19)
InChIKeyATCPCJLSMCXDFW-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.13
Rot. Bonds4

About 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid

1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid (PubChem CID 116630073) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
PubChem CID116630073
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
SMILESCc1nc(SCc2c(C(=O)O)cnn2C)nc(C)c1C
InChIInChI=1S/C13H16N4O2S/c1-7-8(2)15-13(16-9(7)3)20-6-11-10(12(18)19)5-14-17(11)4/h5H,6H2,1-4H3,(H,18,19)
InChIKeyATCPCJLSMCXDFW-UHFFFAOYSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629893
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630047
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068
5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630087
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid (CID 116630073) is 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid is Cc1nc(SCc2c(C(=O)O)cnn2C)nc(C)c1C.
What is the InChIKey of 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
The InChIKey is ATCPCJLSMCXDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-7-8(2)15-13(16-9(7)3)20-6-11-10(12(18)19)5-14-17(11)4/h5H,6H2,1-4H3,(H,18,19).
What are the key properties of 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).