2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C26H29FN4O2 — CID 118476564

IUPAC2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCCCn1c(CN(C)Cc2cccc(F)c2)c2c(=O)n(Cc3ccccc3)[nH]c2cc1=O
InChIInChI=1S/C26H29FN4O2/c1-3-4-13-30-23(18-29(2)16-20-11-8-12-21(27)14-20)25-22(15-24(30)32)28-31(26(25)33)17-19-9-6-5-7-10-19/h5-12,14-15,28H,3-4,13,16-18H2,1-2H3
InChIKeyUIZGYOREBKLPGJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.11
Rot. Bonds9

About 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 118476564) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID118476564
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCCCn1c(CN(C)Cc2cccc(F)c2)c2c(=O)n(Cc3ccccc3)[nH]c2cc1=O
InChIInChI=1S/C26H29FN4O2/c1-3-4-13-30-23(18-29(2)16-20-11-8-12-21(27)14-20)25-22(15-24(30)32)28-31(26(25)33)17-19-9-6-5-7-10-19/h5-12,14-15,28H,3-4,13,16-18H2,1-2H3
InChIKeyUIZGYOREBKLPGJ-UHFFFAOYSA-N
XLogP4.11
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione 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 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 118476564) is 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is CCCCn1c(CN(C)Cc2cccc(F)c2)c2c(=O)n(Cc3ccccc3)[nH]c2cc1=O.
What is the InChIKey of 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is UIZGYOREBKLPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-4-13-30-23(18-29(2)16-20-11-8-12-21(27)14-20)25-22(15-24(30)32)28-31(26(25)33)17-19-9-6-5-7-10-19/h5-12,14-15,28H,3-4,13,16-18H2,1-2H3.
What are the key properties of 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 448.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-butyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 118476564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).