2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid

C12H13N3O2S — CID 62408189

IUPAC2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid
SMILESCc1ccnc(-n2nc(C)cc2SCC(=O)O)c1
InChIInChI=1S/C12H13N3O2S/c1-8-3-4-13-10(5-8)15-11(6-9(2)14-15)18-7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyXGTDKVWQDMSRHC-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds4

About 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid

2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid (PubChem CID 62408189) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid
PubChem CID62408189
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid
SMILESCc1ccnc(-n2nc(C)cc2SCC(=O)O)c1
InChIInChI=1S/C12H13N3O2S/c1-8-3-4-13-10(5-8)15-11(6-9(2)14-15)18-7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyXGTDKVWQDMSRHC-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid (CID 62408189) is 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid is Cc1ccnc(-n2nc(C)cc2SCC(=O)O)c1.
What is the InChIKey of 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid?
The InChIKey is XGTDKVWQDMSRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-3-4-13-10(5-8)15-11(6-9(2)14-15)18-7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid?
2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid is sourced from PubChem (CID 62408189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).