2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile

C18H22ClN5 — CID 15788940

IUPAC2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCn2cc(Cl)cn2)CC1
InChIInChI=1S/C18H22ClN5/c19-17-14-21-24(15-17)8-4-3-7-22-9-11-23(12-10-22)18-6-2-1-5-16(18)13-20/h1-2,5-6,14-15H,3-4,7-12H2
InChIKeyCYYKVJCTRKJAFC-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.01
Rot. Bonds6

About 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile

2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile (PubChem CID 15788940) has the molecular formula C18H22ClN5 and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile
PubChem CID15788940
Molecular FormulaC18H22ClN5
Molecular Weight343.86 g/mol
Exact Mass343.16
IUPAC Name2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCn2cc(Cl)cn2)CC1
InChIInChI=1S/C18H22ClN5/c19-17-14-21-24(15-17)8-4-3-7-22-9-11-23(12-10-22)18-6-2-1-5-16(18)13-20/h1-2,5-6,14-15H,3-4,7-12H2
InChIKeyCYYKVJCTRKJAFC-UHFFFAOYSA-N
XLogP3.01
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile (CID 15788940) is 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CCCCn2cc(Cl)cn2)CC1.
What is the InChIKey of 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile?
The InChIKey is CYYKVJCTRKJAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5/c19-17-14-21-24(15-17)8-4-3-7-22-9-11-23(12-10-22)18-6-2-1-5-16(18)13-20/h1-2,5-6,14-15H,3-4,7-12H2.
What are the key properties of 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile?
2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile has a molecular weight of 343.86 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 15788940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).