tert-butyl 4-{2-[3-(2H-pyrazol-3-yl)phenyl]ethyl}piperazine-1-carboxylate|tert-Butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]piperazine-1-carboxylate|4-[3-(1H-Pyrazol-5-yl)phenethyl]piperazine, N1-BOC prote...

General Information

Structure

Molecular Formula

C₂₀H₂₈N₄O₂

Molecular Mass

356.46192

Exact Mass

356.22122616

Charge

InChI

InChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)10-8-16-5-4-6-17(15-16)18-7-9-21-22-18/h4-7,9,15H,8,10-14H2,1-3H3,(H,21,22)

InChIKey

NOOVMWIMGKURLH-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCN(CC1)CCc1cccc(c1)c1ccn[nH]1)OC(C)(C)C

Isomeric Smiles

C(=O)(N1CCN(CC1)CCc1cc(c2[nH]ncc2)ccc1)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

13.55333

H Acceptors

H Donor

LogD (pH = 5.5)

1.0566821

LogD (pH = 7.4)

2.583042

Log P

2.821979

Molar Refractivity

103.8073

Polarizability

40.96071

Polar Surface Area

61.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 4-{2-[3-(1H-pyrazol-5-yl)phenyl]ethyl}piperazine-1-carboxylate

Synonyms

4-[3-(1H-Pyrazol-5-yl)phenethyl]piperazine, N1-BOC protectedtert-Butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]piperazine-1-carboxylatetert-Butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]-tetrahydro-1(2H)-pyrazinecarboxylatetert-butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC Traditional name

tert-butyl 4-{2-[3-(2H-pyrazol-3-yl)phenyl]ethyl}piperazine-1-carboxylate

Names and Identifiers

Registration numbers

PubChem CID

18526106

PubChem SID

162048144

MDL Number

MFCD08444013

Registration numbers

Properties