2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid

C9H12N2O2S — CID 105466020

IUPAC2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(C2CCCS2)c1
InChIInChI=1S/C9H12N2O2S/c12-9(13)4-7-5-10-11(6-7)8-2-1-3-14-8/h5-6,8H,1-4H2,(H,12,13)
InChIKeyNKSNSLXLVQFFTJ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.54
Rot. Bonds3

About 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid

2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid (PubChem CID 105466020) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid
PubChem CID105466020
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(C2CCCS2)c1
InChIInChI=1S/C9H12N2O2S/c12-9(13)4-7-5-10-11(6-7)8-2-1-3-14-8/h5-6,8H,1-4H2,(H,12,13)
InChIKeyNKSNSLXLVQFFTJ-UHFFFAOYSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid
CID 84733617
2-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]acetic acid
CID 84733244
2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
CID 80623009
2-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]acetic acid
CID 105480595
1-cyclopentyl-2-(1-methylpyrazol-4-yl)ethanone
CID 62127487
2-[5-(thiolan-2-yl)-1,2-oxazol-4-yl]acetic acid
CID 105466706
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 103344866
2-[1-(thian-3-yl)pyrazol-4-yl]ethanol
CID 105466272
2-[1-(2-ethylphenyl)pyrazol-4-yl]acetic acid
CID 66938119
1-(2,2-dimethylcyclopentyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 107186715
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
[1-(thian-3-yl)pyrazol-4-yl]methanamine
CID 105451016

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid (CID 105466020) is 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid is O=C(O)Cc1cnn(C2CCCS2)c1.
What is the InChIKey of 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid?
The InChIKey is NKSNSLXLVQFFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9(13)4-7-5-10-11(6-7)8-2-1-3-14-8/h5-6,8H,1-4H2,(H,12,13).
What are the key properties of 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid?
2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid has a molecular weight of 212.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thiolan-2-yl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 105466020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).