1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid

C8H10N2O2S — CID 84668330

IUPAC1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CSC2)c1
InChIInChI=1S/C8H10N2O2S/c11-8(12)7-1-9-10(3-7)2-6-4-13-5-6/h1,3,6H,2,4-5H2,(H,11,12)
InChIKeyNSEBQPHUFNALCB-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.94
Rot. Bonds3

About 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid

1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 84668330) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID84668330
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CSC2)c1
InChIInChI=1S/C8H10N2O2S/c11-8(12)7-1-9-10(3-7)2-6-4-13-5-6/h1,3,6H,2,4-5H2,(H,11,12)
InChIKeyNSEBQPHUFNALCB-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid (CID 84668330) is 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC2CSC2)c1.
What is the InChIKey of 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is NSEBQPHUFNALCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c11-8(12)7-1-9-10(3-7)2-6-4-13-5-6/h1,3,6H,2,4-5H2,(H,11,12).
What are the key properties of 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid?
1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 198.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 84668330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).