2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid

C9H14N2O3S — CID 82876990

IUPAC2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid
SMILESCC(CS(=O)Cc1ccn(C)n1)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-7(9(12)13)5-15(14)6-8-3-4-11(2)10-8/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyUENDTGWCZVRNCT-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.39
Rot. Bonds5

About 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid

2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid (PubChem CID 82876990) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid
PubChem CID82876990
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid
SMILESCC(CS(=O)Cc1ccn(C)n1)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-7(9(12)13)5-15(14)6-8-3-4-11(2)10-8/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyUENDTGWCZVRNCT-UHFFFAOYSA-N
XLogP0.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-4-(1-methylpyrazol-3-yl)butanoic acid
CID 82882518
sodium (1-methylpyrazol-3-yl)methanesulfinate
CID 165454424
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
3-methyl-2-[(1-methylpyrazol-3-yl)methylamino]butanoic acid
CID 82869167
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
CID 114898886
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
CID 106105581
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
3-methyl-4-(methylamino)-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116586852
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
CID 82874207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid (CID 82876990) is 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid is CC(CS(=O)Cc1ccn(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid?
The InChIKey is UENDTGWCZVRNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-7(9(12)13)5-15(14)6-8-3-4-11(2)10-8/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid?
2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid has a molecular weight of 230.29 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 82876990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).