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

C25H27FN4O3 — CID 70902443

IUPAC2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCN(Cc1cccc(F)c1)Cc1c2c(=O)n(Cc3ccccc3)[nH]c2cc(=O)n1CCCO
InChIInChI=1S/C25H27FN4O3/c1-28(15-19-9-5-10-20(26)13-19)17-22-24-21(14-23(32)29(22)11-6-12-31)27-30(25(24)33)16-18-7-3-2-4-8-18/h2-5,7-10,13-14,27,31H,6,11-12,15-17H2,1H3
InChIKeyAMOQCEGSQHCAKN-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.69
Rot. Bonds9

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

2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 70902443) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID70902443
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCN(Cc1cccc(F)c1)Cc1c2c(=O)n(Cc3ccccc3)[nH]c2cc(=O)n1CCCO
InChIInChI=1S/C25H27FN4O3/c1-28(15-19-9-5-10-20(26)13-19)17-22-24-21(14-23(32)29(22)11-6-12-31)27-30(25(24)33)16-18-7-3-2-4-8-18/h2-5,7-10,13-14,27,31H,6,11-12,15-17H2,1H3
InChIKeyAMOQCEGSQHCAKN-UHFFFAOYSA-N
XLogP2.69
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 70902443) is 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is CN(Cc1cccc(F)c1)Cc1c2c(=O)n(Cc3ccccc3)[nH]c2cc(=O)n1CCCO.
What is the InChIKey of 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is AMOQCEGSQHCAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-28(15-19-9-5-10-20(26)13-19)17-22-24-21(14-23(32)29(22)11-6-12-31)27-30(25(24)33)16-18-7-3-2-4-8-18/h2-5,7-10,13-14,27,31H,6,11-12,15-17H2,1H3.
What are the key properties of 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 450.51 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-(3-hydroxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 70902443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).