1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde

C14H21N3O2 — CID 55155282

IUPAC1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)Cn1ccnc(N2CCC(C=O)CC2)c1=O
InChIInChI=1S/C14H21N3O2/c1-11(2)9-17-8-5-15-13(14(17)19)16-6-3-12(10-18)4-7-16/h5,8,10-12H,3-4,6-7,9H2,1-2H3
InChIKeyNCMLJAGKXUUZAM-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.31
Rot. Bonds4

About 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde

1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde (PubChem CID 55155282) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde
PubChem CID55155282
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)Cn1ccnc(N2CCC(C=O)CC2)c1=O
InChIInChI=1S/C14H21N3O2/c1-11(2)9-17-8-5-15-13(14(17)19)16-6-3-12(10-18)4-7-16/h5,8,10-12H,3-4,6-7,9H2,1-2H3
InChIKeyNCMLJAGKXUUZAM-UHFFFAOYSA-N
XLogP1.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde (CID 55155282) is 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde is CC(C)Cn1ccnc(N2CCC(C=O)CC2)c1=O.
What is the InChIKey of 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is NCMLJAGKXUUZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11(2)9-17-8-5-15-13(14(17)19)16-6-3-12(10-18)4-7-16/h5,8,10-12H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde?
1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 263.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 55155282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).