2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid

C8H10N2O2S — CID 84733617

IUPAC2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(C2CSC2)c1
InChIInChI=1S/C8H10N2O2S/c11-8(12)1-6-2-9-10(3-6)7-4-13-5-7/h2-3,7H,1,4-5H2,(H,11,12)
InChIKeyCWMGLNQWBKXXKF-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.80
Rot. Bonds3

About 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid

2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid (PubChem CID 84733617) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid
PubChem CID84733617
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(C2CSC2)c1
InChIInChI=1S/C8H10N2O2S/c11-8(12)1-6-2-9-10(3-6)7-4-13-5-7/h2-3,7H,1,4-5H2,(H,11,12)
InChIKeyCWMGLNQWBKXXKF-UHFFFAOYSA-N
XLogP0.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid (CID 84733617) is 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid is O=C(O)Cc1cnn(C2CSC2)c1.
What is the InChIKey of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid?
The InChIKey is CWMGLNQWBKXXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c11-8(12)1-6-2-9-10(3-6)7-4-13-5-7/h2-3,7H,1,4-5H2,(H,11,12).
What are the key properties of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid?
2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid has a molecular weight of 198.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 84733617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).