2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid

C10H14N2O2S — CID 84735820

IUPAC2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid
SMILESO=C(O)Cc1ccnn1C1CCSCC1
InChIInChI=1S/C10H14N2O2S/c13-10(14)7-9-1-4-11-12(9)8-2-5-15-6-3-8/h1,4,8H,2-3,5-7H2,(H,13,14)
InChIKeyOBJCMYCVAHCWAB-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.58
Rot. Bonds3

About 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid

2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid (PubChem CID 84735820) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid
PubChem CID84735820
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid
SMILESO=C(O)Cc1ccnn1C1CCSCC1
InChIInChI=1S/C10H14N2O2S/c13-10(14)7-9-1-4-11-12(9)8-2-5-15-6-3-8/h1,4,8H,2-3,5-7H2,(H,13,14)
InChIKeyOBJCMYCVAHCWAB-UHFFFAOYSA-N
XLogP1.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(thietan-3-yl)pyrazol-3-yl]propanoic acid
CID 105466031
2-[2-[2-(aminomethyl)cyclohexyl]pyrazol-3-yl]acetic acid
CID 84736666
5-methyl-1-(thian-4-yl)pyrazole
CID 84732484
2-[2-(2,2-difluorocyclohexyl)pyrazol-3-yl]acetic acid
CID 84737255
2-[2-(thiolan-3-yl)pyrazol-3-yl]ethanamine
CID 84733495
N-methyl-1-[2-(thiolan-3-yl)pyrazol-3-yl]methanamine
CID 105451026
4-[5-(aminomethyl)pyrazol-1-yl]cyclohexan-1-ol
CID 84733271
3-[2-(1-propan-2-ylazetidin-3-yl)pyrazol-3-yl]propanoic acid
CID 105499187
5-(chloromethyl)-1-cyclohexylpyrazole
CID 138987728
2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520732
2-(thiolan-3-yl)pyrazole-3-carbaldehyde
CID 84732470
5-bromo-1-(thian-4-yl)pyrazol-4-ol
CID 117231871

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid (CID 84735820) is 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid is O=C(O)Cc1ccnn1C1CCSCC1.
What is the InChIKey of 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid?
The InChIKey is OBJCMYCVAHCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c13-10(14)7-9-1-4-11-12(9)8-2-5-15-6-3-8/h1,4,8H,2-3,5-7H2,(H,13,14).
What are the key properties of 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid?
2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid has a molecular weight of 226.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid is sourced from PubChem (CID 84735820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).