(2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid

C9H14N2O2S — CID 129451870

IUPAC(2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid
SMILESCc1nn(C)c(C)c1S[C@@H](C)C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-5-8(6(2)11(4)10-5)14-7(3)9(12)13/h7H,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyPUXLPNQZQPGWNH-ZETCQYMHSA-N
MW214.29 g/mol
LogP1.60
Rot. Bonds3

About (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid

(2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid (PubChem CID 129451870) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid
PubChem CID129451870
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name(2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid
SMILESCc1nn(C)c(C)c1S[C@@H](C)C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-5-8(6(2)11(4)10-5)14-7(3)9(12)13/h7H,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyPUXLPNQZQPGWNH-ZETCQYMHSA-N
XLogP1.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)amino]butanoic acid
CID 82539337
2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 64686967
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 45134923
(2R)-2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]propanoic acid
CID 83193828
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
3-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 43353725
(2S)-2-(2,5-difluorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8972361
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43468132
2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 23006873
(2R)-2-(4-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8647899
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
CID 79726145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid (CID 129451870) is (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid is Cc1nn(C)c(C)c1S[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid?
The InChIKey is PUXLPNQZQPGWNH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-5-8(6(2)11(4)10-5)14-7(3)9(12)13/h7H,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid?
(2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3,5-trimethylpyrazol-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 129451870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).