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

C21H17ClFN3O3 — CID 58358103

IUPAC5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCn1[nH]c2cc(=O)n(Cc3ccc(Cl)cc3)c(COc3ccc(F)cc3)c2c1=O
InChIInChI=1S/C21H17ClFN3O3/c1-25-21(28)20-17(24-25)10-19(27)26(11-13-2-4-14(22)5-3-13)18(20)12-29-16-8-6-15(23)7-9-16/h2-10,24H,11-12H2,1H3
InChIKeyMXTWXMNKVIXAQX-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.45
Rot. Bonds5

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

5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358103) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358103
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Name5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCn1[nH]c2cc(=O)n(Cc3ccc(Cl)cc3)c(COc3ccc(F)cc3)c2c1=O
InChIInChI=1S/C21H17ClFN3O3/c1-25-21(28)20-17(24-25)10-19(27)26(11-13-2-4-14(22)5-3-13)18(20)12-29-16-8-6-15(23)7-9-16/h2-10,24H,11-12H2,1H3
InChIKeyMXTWXMNKVIXAQX-UHFFFAOYSA-N
XLogP3.45
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-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 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358103) is 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is Cn1[nH]c2cc(=O)n(Cc3ccc(Cl)cc3)c(COc3ccc(F)cc3)c2c1=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is MXTWXMNKVIXAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c1-25-21(28)20-17(24-25)10-19(27)26(11-13-2-4-14(22)5-3-13)18(20)12-29-16-8-6-15(23)7-9-16/h2-10,24H,11-12H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 413.84 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-[(4-fluorophenoxy)methyl]-2-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).