CAS 91138-00-0|5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid|5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid|5-methyl-1-phenylpyrazole-4-carboxylic acid|5-Methyl-1-phenylpyrazole-4-carboxylic Acid...

General Information

Structure

Molecular Formula

C₁₁H₁₀N₂O₂

Molecular Mass

202.2093

Exact Mass

202.07422757

Charge

InChI

InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)

InChIKey

USSMIQWDLWJQDQ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cnn(c1C)c1ccccc1

Isomeric Smiles

n1cc(c(n1c1ccccc1)C)C(=O)O

Calculated Properties

JChem

Acid pKa

3.252666

H Acceptors

H Donor

LogD (pH = 5.5)

-0.3254377

LogD (pH = 7.4)

-1.5223144

Log P

1.9162085

Molar Refractivity

56.8256

Polarizability

21.498745

Polar Surface Area

55.12

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid5-Methyl-1-phenylpyrazole-4-carboxylic Acid3-甲基-2-苯基吡唑-4-甲酸3-Methyl-2-phenyl-4-pyrazolecarboxylic acid3-甲基-2-苯基-4-吡唑羧酸5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid5-甲基-1-苯基-1H-吡唑-4-羧酸3-Methyl-2-phenylpyrazole-4-carboxylic acid5-甲基-1-苯基l-1H吡唑-4-甲酸5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

IUPAC name

5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

IUPAC Traditional name

5-methyl-1-phenylpyrazole-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00067831

PubChem SID

16100039424881338

CAS Number

91138-00-0