1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile

C15H21ClN4O — CID 170001062

IUPAC1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile
SMILESCOCCCc1nc(N2CCC(C#N)CC2)c(Cl)nc1C
InChIInChI=1S/C15H21ClN4O/c1-11-13(4-3-9-21-2)19-15(14(16)18-11)20-7-5-12(10-17)6-8-20/h12H,3-9H2,1-2H3
InChIKeyYAWWPHUOWRSURJ-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.76
Rot. Bonds5

About 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile

1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile (PubChem CID 170001062) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile
PubChem CID170001062
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile
SMILESCOCCCc1nc(N2CCC(C#N)CC2)c(Cl)nc1C
InChIInChI=1S/C15H21ClN4O/c1-11-13(4-3-9-21-2)19-15(14(16)18-11)20-7-5-12(10-17)6-8-20/h12H,3-9H2,1-2H3
InChIKeyYAWWPHUOWRSURJ-UHFFFAOYSA-N
XLogP2.76
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.76
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 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile (CID 170001062) is 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile is COCCCc1nc(N2CCC(C#N)CC2)c(Cl)nc1C.
What is the InChIKey of 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile?
The InChIKey is YAWWPHUOWRSURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-11-13(4-3-9-21-2)19-15(14(16)18-11)20-7-5-12(10-17)6-8-20/h12H,3-9H2,1-2H3.
What are the key properties of 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile?
1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile has a molecular weight of 308.81 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 170001062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).