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

C22H19ClFN3O4 — CID 58496405

IUPAC2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOc1cc(Cn2c(C)c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc2=O)cc(OC)c1
InChIInChI=1S/C22H19ClFN3O4/c1-12-21-18(25-27(22(21)29)19-5-4-14(24)8-17(19)23)10-20(28)26(12)11-13-6-15(30-2)9-16(7-13)31-3/h4-10,25H,11H2,1-3H3
InChIKeyMBMQOXVZIYKHMG-UHFFFAOYSA-N
MW443.86 g/mol
LogP3.65
Rot. Bonds5

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

2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58496405) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58496405
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOc1cc(Cn2c(C)c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc2=O)cc(OC)c1
InChIInChI=1S/C22H19ClFN3O4/c1-12-21-18(25-27(22(21)29)19-5-4-14(24)8-17(19)23)10-20(28)26(12)11-13-6-15(30-2)9-16(7-13)31-3/h4-10,25H,11H2,1-3H3
InChIKeyMBMQOXVZIYKHMG-UHFFFAOYSA-N
XLogP3.65
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 49836408
CID 49836408
CID 57399292
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CID 57401056
CID 57401056
CID 57401057
CID 57401057
CID 44592357
CID 44592357
CID 51035723
CID 51035723
CID 51035929
CID 51035929
CID 51035930
CID 51035930
CID 58358034
CID 58358034
CID 58358079
CID 58358079
CID 58358080
CID 58358080
CID 58358110
CID 58358110

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58496405) is 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is COc1cc(Cn2c(C)c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc2=O)cc(OC)c1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is MBMQOXVZIYKHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-12-21-18(25-27(22(21)29)19-5-4-14(24)8-17(19)23)10-20(28)26(12)11-13-6-15(30-2)9-16(7-13)31-3/h4-10,25H,11H2,1-3H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 443.86 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58496405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).