5-cyclopropyl-1-(1,1-dioxo-1λ<sup>6</sup>-thiolan-3-yl)pyrazole-3-carboxylic acid|5-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid|5-cyclopropyl-1-(1,1-dioxo-1λ<sup>...

General Information

Structure

Molecular Formula

C₁₁H₁₄N₂O₄S

Molecular Mass

270.30486

Exact Mass

270.06742794

Charge

InChI

InChI=1S/C11H14N2O4S/c14-11(15)9-5-10(7-1-2-7)13(12-9)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)

InChIKey

JZSBHNJDGWISEK-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1nn(c(c1)C1CC1)C1CCS(=O)(=O)C1

Isomeric Smiles

n1(nc(cc1C1CC1)C(=O)O)C1CS(=O)(=O)CC1

Calculated Properties

JChem

Acid pKa

3.1729786

H Acceptors

H Donor

LogD (pH = 5.5)

-2.4565632

LogD (pH = 7.4)

-3.602456

Log P

-0.15204664

Molar Refractivity

74.7397

Polarizability

25.159487

Polar Surface Area

89.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-cyclopropyl-1-(1,1-dioxo-1λ⁶-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid 5-cyclopropyl-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid

IUPAC Traditional name

5-cyclopropyl-1-(1,1-dioxo-1λ⁶-thiolan-3-yl)pyrazole-3-carboxylic acid 5-cyclopropyl-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)pyrazole-3-carboxylic acid

Synonyms

5-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid5-Cyclopropyl-1-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-1H-pyrazole-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

16461946

PubChem SID

160982584

MDL Number

MFCD08568559

Registration numbers

Properties

Safety Information

Storage Warning