3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile

C17H18ClN5 — CID 129370803

IUPAC3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCN(c2nccnc2C#N)CC1
InChIInChI=1S/C17H18ClN5/c1-13(14-2-4-15(18)5-3-14)22-8-10-23(11-9-22)17-16(12-19)20-6-7-21-17/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyZIDLYSNMGUUUKZ-ZDUSSCGKSA-N
MW327.82 g/mol
LogP2.88
Rot. Bonds3

About 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 129370803) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID129370803
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCN(c2nccnc2C#N)CC1
InChIInChI=1S/C17H18ClN5/c1-13(14-2-4-15(18)5-3-14)22-8-10-23(11-9-22)17-16(12-19)20-6-7-21-17/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyZIDLYSNMGUUUKZ-ZDUSSCGKSA-N
XLogP2.88
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 129370803) is 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile is C[C@@H](c1ccc(Cl)cc1)N1CCN(c2nccnc2C#N)CC1.
What is the InChIKey of 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is ZIDLYSNMGUUUKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-13(14-2-4-15(18)5-3-14)22-8-10-23(11-9-22)17-16(12-19)20-6-7-21-17/h2-7,13H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 327.82 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-(4-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 129370803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).