4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile

C16H15ClN4 — CID 133274035

IUPAC4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ncccc3Cl)CC2)cc1
InChIInChI=1S/C16H15ClN4/c17-15-2-1-7-19-16(15)21-10-8-20(9-11-21)14-5-3-13(12-18)4-6-14/h1-7H,8-11H2
InChIKeyPGCOAANLOYFNIJ-UHFFFAOYSA-N
MW298.78 g/mol
LogP2.93
Rot. Bonds2

About 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile

4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile (PubChem CID 133274035) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile
PubChem CID133274035
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ncccc3Cl)CC2)cc1
InChIInChI=1S/C16H15ClN4/c17-15-2-1-7-19-16(15)21-10-8-20(9-11-21)14-5-3-13(12-18)4-6-14/h1-7H,8-11H2
InChIKeyPGCOAANLOYFNIJ-UHFFFAOYSA-N
XLogP2.93
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171335886
2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 63343573
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 171335787
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 60870023
2-[4-(4-chlorophenyl)piperazin-1-yl]pyridin-3-amine
CID 43318153
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605092
3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 63087366
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269
1-(3-chloro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653245

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile (CID 133274035) is 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(c3ncccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile?
The InChIKey is PGCOAANLOYFNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c17-15-2-1-7-19-16(15)21-10-8-20(9-11-21)14-5-3-13(12-18)4-6-14/h1-7H,8-11H2.
What are the key properties of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile?
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile has a molecular weight of 298.78 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133274035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).