2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C22H20ClN3O3 — CID 58496384

IUPAC2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCC(OCc1ccccc1)c1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1C
InChIInChI=1S/C22H20ClN3O3/c1-14(29-13-15-8-4-3-5-9-15)21-20-17(12-19(27)25(21)2)24-26(22(20)28)18-11-7-6-10-16(18)23/h3-12,14,24H,13H2,1-2H3
InChIKeyABSJAYONOLGODP-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.95
Rot. Bonds5

About 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58496384) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58496384
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCC(OCc1ccccc1)c1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1C
InChIInChI=1S/C22H20ClN3O3/c1-14(29-13-15-8-4-3-5-9-15)21-20-17(12-19(27)25(21)2)24-26(22(20)28)18-11-7-6-10-16(18)23/h3-12,14,24H,13H2,1-2H3
InChIKeyABSJAYONOLGODP-UHFFFAOYSA-N
XLogP3.95
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58496384) is 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is CC(OCc1ccccc1)c1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1C.
What is the InChIKey of 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is ABSJAYONOLGODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14(29-13-15-8-4-3-5-9-15)21-20-17(12-19(27)25(21)2)24-26(22(20)28)18-11-7-6-10-16(18)23/h3-12,14,24H,13H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 409.87 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-methyl-4-(1-phenylmethoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58496384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).