CAS 940289-57-6|5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide|5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide|5-(5-CHL...

General Information

Structure

Molecular Formula

C₁₉H₁₈ClN₃O₄

Molecular Mass

387.81692

Exact Mass

387.09858375

Charge

InChI

InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

InChIKey

HUNAOTXNHVALTN-UHFFFAOYSA-N

Canonic Smiles

CCNC(=O)c1n[nH]c(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O

Isomeric Smiles

COc1ccc(cc1)c1c(C(=O)NCC)n[nH]c1c1cc(Cl)c(O)cc1O

Calculated Properties

JChem

Acid pKa

7.376624

H Acceptors

H Donor

LogD (pH = 5.5)

3.1424055

LogD (pH = 7.4)

2.8276553

Log P

3.148099

Molar Refractivity

103.4768

Polarizability

41.166397

Polar Surface Area

107.47

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.65

LOG S

-4.08

Solubility (Water)

3.24e-02 g/l

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

IUPAC Traditional name

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide

Synonyms

5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDECCT0129397VER-49009

Names and Identifiers

Registration numbers

PubChem SID

99443966160968569

PubChem CID

5327095

CAS Number

940289-57-6

Registration numbers

Properties