2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C21H17ClFN3O3 — CID 58358192

IUPAC2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOc1cccc(Cc2c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc(=O)n2C)c1
InChIInChI=1S/C21H17ClFN3O3/c1-25-18(9-12-4-3-5-14(8-12)29-2)20-16(11-19(25)27)24-26(21(20)28)17-7-6-13(23)10-15(17)22/h3-8,10-11,24H,9H2,1-2H3
InChIKeyMDWDWKMYOBEBMT-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.41
Rot. Bonds4

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

2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358192) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358192
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Name2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOc1cccc(Cc2c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc(=O)n2C)c1
InChIInChI=1S/C21H17ClFN3O3/c1-25-18(9-12-4-3-5-14(8-12)29-2)20-16(11-19(25)27)24-26(21(20)28)17-7-6-13(23)10-15(17)22/h3-8,10-11,24H,9H2,1-2H3
InChIKeyMDWDWKMYOBEBMT-UHFFFAOYSA-N
XLogP3.41
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.41
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-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358192) is 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is COc1cccc(Cc2c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc(=O)n2C)c1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is MDWDWKMYOBEBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c1-25-18(9-12-4-3-5-14(8-12)29-2)20-16(11-19(25)27)24-26(21(20)28)17-7-6-13(23)10-15(17)22/h3-8,10-11,24H,9H2,1-2H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 413.84 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).