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

C20H15Cl2N3O3 — CID 58358132

IUPAC4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCn1c(COc2ccc(Cl)cc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C20H15Cl2N3O3/c1-24-17(11-28-13-8-6-12(21)7-9-13)19-15(10-18(24)26)23-25(20(19)27)16-5-3-2-4-14(16)22/h2-10,23H,11H2,1H3
InChIKeyIYBCGBWBZNZORE-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.90
Rot. Bonds4

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

4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358132) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358132
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Name4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCn1c(COc2ccc(Cl)cc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C20H15Cl2N3O3/c1-24-17(11-28-13-8-6-12(21)7-9-13)19-15(10-18(24)26)23-25(20(19)27)16-5-3-2-4-14(16)22/h2-10,23H,11H2,1H3
InChIKeyIYBCGBWBZNZORE-UHFFFAOYSA-N
XLogP3.90
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.90
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 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358132) is 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is Cn1c(COc2ccc(Cl)cc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is IYBCGBWBZNZORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c1-24-17(11-28-13-8-6-12(21)7-9-13)19-15(10-18(24)26)23-25(20(19)27)16-5-3-2-4-14(16)22/h2-10,23H,11H2,1H3.
What are the key properties of 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 416.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).