3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid

C9H12N2O2S — CID 105466031

IUPAC3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccnn1C1CSC1
InChIInChI=1S/C9H12N2O2S/c12-9(13)2-1-7-3-4-10-11(7)8-5-14-6-8/h3-4,8H,1-2,5-6H2,(H,12,13)
InChIKeyKQCFJKRUDBMCDY-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.19
Rot. Bonds4

About 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid

3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid (PubChem CID 105466031) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid
PubChem CID105466031
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccnn1C1CSC1
InChIInChI=1S/C9H12N2O2S/c12-9(13)2-1-7-3-4-10-11(7)8-5-14-6-8/h3-4,8H,1-2,5-6H2,(H,12,13)
InChIKeyKQCFJKRUDBMCDY-UHFFFAOYSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-propan-2-ylazetidin-3-yl)pyrazol-3-yl]propanoic acid
CID 105499187
N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine
CID 105440791
2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid
CID 84735820
2-[2-(thiolan-3-yl)pyrazol-3-yl]ethanamine
CID 84733495
3-[2-(2-methylpropyl)pyrazol-3-yl]propanoic acid
CID 84666979
2-methyl-3-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]propanoic acid
CID 105480608
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
N-methyl-1-[2-(thiolan-3-yl)pyrazol-3-yl]methanamine
CID 105451026
3-[4-(thietan-3-yl)phenyl]propanoic acid
CID 83838903
3-[2-(azetidin-3-yl)pyrazol-3-yl]propan-1-amine
CID 105439047
3-[3-(2-methylpyrazol-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 120520177
2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid
CID 84733617

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid (CID 105466031) is 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid is O=C(O)CCc1ccnn1C1CSC1.
What is the InChIKey of 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid?
The InChIKey is KQCFJKRUDBMCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9(13)2-1-7-3-4-10-11(7)8-5-14-6-8/h3-4,8H,1-2,5-6H2,(H,12,13).
What are the key properties of 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid?
3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 105466031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).