5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one

C25H31N3O2 — CID 139981398

IUPAC5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)[nH][nH]1
InChIInChI=1S/C25H31N3O2/c29-24-19-22(26-27-24)13-7-8-16-28-17-14-23(15-18-28)30-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,23,25H,7-8,13-18H2,(H2,26,27,29)
InChIKeyNZPQWMWFWKUDEN-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.30
Rot. Bonds9

About 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one

5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one (PubChem CID 139981398) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one
PubChem CID139981398
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)[nH][nH]1
InChIInChI=1S/C25H31N3O2/c29-24-19-22(26-27-24)13-7-8-16-28-17-14-23(15-18-28)30-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,23,25H,7-8,13-18H2,(H2,26,27,29)
InChIKeyNZPQWMWFWKUDEN-UHFFFAOYSA-N
XLogP4.30
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one (CID 139981398) is 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one is O=c1cc(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)[nH][nH]1.
What is the InChIKey of 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one?
The InChIKey is NZPQWMWFWKUDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-24-19-22(26-27-24)13-7-8-16-28-17-14-23(15-18-28)30-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,23,25H,7-8,13-18H2,(H2,26,27,29).
What are the key properties of 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one?
5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one has a molecular weight of 405.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 139981398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).