3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid|5-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid|3',5'-Dimethyl-1'-(2-m...

General Information

Structure

Molecular Formula

C₁₃H₁₆N₄O₂

Molecular Mass

260.29174

Exact Mass

260.12732577

Charge

InChI

InChI=1S/C13H16N4O2/c1-7(2)6-17-9(4)12(8(3)16-17)10-5-11(13(18)19)15-14-10/h5H,1,6H2,2-4H3,(H,14,15)(H,18,19)

InChIKey

DRPHFKGUEQLNCE-UHFFFAOYSA-N

Canonic Smiles

CC(=C)Cn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C

Isomeric Smiles

c1(c2c(n(nc2C)CC(=C)C)C)cc([nH]n1)C(=O)O

Calculated Properties

Provided by Enamine

CLogP

1.91

H Donor

Polar Surface Area

83.80

Rotatable Bonds

JChem

Log P

1.02

LogD (pH = 7.4)

-1.76

LogD (pH = 5.5)

-0.39

Rotatable Bonds

H Donor

H Acceptors

Polar Surface Area

83.80

Molar Refractivity

Polarizability

27.79

Acid pKa

3.70

Lipinski's Rule of Five

true

LOG S

-1.98

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

3',5'-Dimethyl-1'-(2-methyl-allyl)-1H,1'H-[3,4']-bipyrazolyl-5-carboxylic acid3',5'-dimethyl-1'-(2-methylallyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-1H,1'H-3,4'-bipyrazole-5-carboxylic acid

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

3163614

PubChem SID

160980958

MDL Number

MFCD07186520

Registration numbers

Properties

Safety Information

Storage Warning