3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one

C26H32N3O+ — CID 10001179

IUPAC3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one
SMILESCc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C26H32N3O/c1-21-19-25(27-28(21)24-11-7-4-8-12-24)26(30)14-13-22-15-17-29(2,18-16-22)20-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20H2,1-2H3/q+1
InChIKeyOQDJCMHCDIHYKT-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.20
Rot. Bonds7

About 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one

3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one (PubChem CID 10001179) has the molecular formula C26H32N3O+ and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one
PubChem CID10001179
Molecular FormulaC26H32N3O+
Molecular Weight402.56 g/mol
Exact Mass402.25
IUPAC Name3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one
SMILESCc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C26H32N3O/c1-21-19-25(27-28(21)24-11-7-4-8-12-24)26(30)14-13-22-15-17-29(2,18-16-22)20-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20H2,1-2H3/q+1
InChIKeyOQDJCMHCDIHYKT-UHFFFAOYSA-N
XLogP5.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one?
The IUPAC name of 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one (CID 10001179) is 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one is Cc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1.
What is the InChIKey of 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one?
The InChIKey is OQDJCMHCDIHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O/c1-21-19-25(27-28(21)24-11-7-4-8-12-24)26(30)14-13-22-15-17-29(2,18-16-22)20-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20H2,1-2H3/q+1.
What are the key properties of 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one?
3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one has a molecular weight of 402.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5-methyl-1-phenylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 10001179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).