3-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid|5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid|1'-Allyl-3',5'-dimethyl-1H,1'H-[3,4']b...

General Information

Structure

Molecular Formula

C₁₂H₁₄N₄O₂

Molecular Mass

246.26516

Exact Mass

246.11167571

Charge

InChI

InChI=1S/C12H14N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h4,6H,1,5H2,2-3H3,(H,13,14)(H,17,18)

InChIKey

JJNHKUIWSKUXCK-UHFFFAOYSA-N

Canonic Smiles

C=CCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C

Isomeric Smiles

c1(c2cc([nH]n2)C(=O)O)c(n(nc1C)CC=C)C

Calculated Properties

Provided by Enamine

CLogP

1.51

H Donor

Polar Surface Area

83.80

Rotatable Bonds

JChem

Log P

0.78

LogD (pH = 7.4)

-2.00

LogD (pH = 5.5)

-0.63

Rotatable Bonds

H Donor

H Acceptors

Polar Surface Area

83.80

Molar Refractivity

Polarizability

25.77

Acid pKa

3.71

Lipinski's Rule of Five

true

LOG S

-2.01

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid 3',5'-dimethyl-1'-(prop-2-en-1-yl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

IUPAC Traditional name

5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid 3',5'-dimethyl-1'-(prop-2-en-1-yl)-1H-[3,4'-bipyrazole]-5-carboxylic acid

Synonyms

1'-Allyl-3',5'-dimethyl-1H,1'H-[3,4']bipyrazolyl-5-carboxylic acid1'-allyl-3',5'-dimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid1'-allyl-3',5'-dimethyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid3-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD07186545

PubChem CID

6485182

PubChem SID

160981087

Registration numbers

Properties

Safety Information

MSDS Link