benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride

C23H27ClN4O3 — CID 140537866

IUPACbenzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCN[C@H](CCOc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C23H26N4O3.ClH/c28-23(30-18-19-5-2-1-3-6-19)26-15-13-24-20(17-26)11-16-29-22-9-7-21(8-10-22)27-14-4-12-25-27;/h1-10,12,14,20,24H,11,13,15-18H2;1H/t20-;/m1./s1
InChIKeyUGRGYNNQGMJXJH-VEIFNGETSA-N
MW442.95 g/mol
LogP3.67
Rot. Bonds7

About benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride

benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 140537866) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
PubChem CID140537866
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Namebenzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCN[C@H](CCOc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C23H26N4O3.ClH/c28-23(30-18-19-5-2-1-3-6-19)26-15-13-24-20(17-26)11-16-29-22-9-7-21(8-10-22)27-14-4-12-25-27;/h1-10,12,14,20,24H,11,13,15-18H2;1H/t20-;/m1./s1
InChIKeyUGRGYNNQGMJXJH-VEIFNGETSA-N
XLogP3.67
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride (CID 140537866) is benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1CCN[C@H](CCOc2ccc(-n3cccn3)cc2)C1.
What is the InChIKey of benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is UGRGYNNQGMJXJH-VEIFNGETSA-N. The full InChI is InChI=1S/C23H26N4O3.ClH/c28-23(30-18-19-5-2-1-3-6-19)26-15-13-24-20(17-26)11-16-29-22-9-7-21(8-10-22)27-14-4-12-25-27;/h1-10,12,14,20,24H,11,13,15-18H2;1H/t20-;/m1./s1.
What are the key properties of benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride?
benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 140537866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).