3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile

C16H15ClN4 — CID 63087366

IUPAC3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C16H15ClN4/c17-14-11-13(12-18)4-5-15(14)20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10H2
InChIKeyIAOQFVWGVRRPIG-UHFFFAOYSA-N
MW298.78 g/mol
LogP2.93
Rot. Bonds2

About 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile

3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile (PubChem CID 63087366) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
PubChem CID63087366
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C16H15ClN4/c17-14-11-13(12-18)4-5-15(14)20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10H2
InChIKeyIAOQFVWGVRRPIG-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

3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 136536726
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile
CID 143237690
1-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,3-dihydroindole-6-carbonitrile
CID 155950826
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
2-[(3R,4R)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56870834
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
N-(3-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109174626
N-(4-cyanophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109216287
5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine-2-carbonitrile
CID 63659628
2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 29053148
4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 139197896

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile (CID 63087366) is 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile is N#Cc1ccc(N2CCN(c3ccccn3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
The InChIKey is IAOQFVWGVRRPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c17-14-11-13(12-18)4-5-15(14)20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10H2.
What are the key properties of 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
3-chloro-4-(4-pyridin-2-ylpiperazin-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 3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 63087366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).