1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone

C16H19N5O — CID 119070972

IUPAC1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone
SMILESCC1=CCN(C(=O)C(c2ccccc2)n2nnnc2C)CC1
InChIInChI=1S/C16H19N5O/c1-12-8-10-20(11-9-12)16(22)15(14-6-4-3-5-7-14)21-13(2)17-18-19-21/h3-8,15H,9-11H2,1-2H3
InChIKeyOSSIYZVHOFHVOD-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.75
Rot. Bonds3

About 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone

1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone (PubChem CID 119070972) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone
PubChem CID119070972
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone
SMILESCC1=CCN(C(=O)C(c2ccccc2)n2nnnc2C)CC1
InChIInChI=1S/C16H19N5O/c1-12-8-10-20(11-9-12)16(22)15(14-6-4-3-5-7-14)21-13(2)17-18-19-21/h3-8,15H,9-11H2,1-2H3
InChIKeyOSSIYZVHOFHVOD-UHFFFAOYSA-N
XLogP1.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone?
The IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone (CID 119070972) is 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone is CC1=CCN(C(=O)C(c2ccccc2)n2nnnc2C)CC1.
What is the InChIKey of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone?
The InChIKey is OSSIYZVHOFHVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-12-8-10-20(11-9-12)16(22)15(14-6-4-3-5-7-14)21-13(2)17-18-19-21/h3-8,15H,9-11H2,1-2H3.
What are the key properties of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone?
1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone has a molecular weight of 297.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(5-methyltetrazol-1-yl)-2-phenylethanone is sourced from PubChem (CID 119070972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).