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

C22H18Cl2FN3O4 — CID 58358086

IUPAC2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOCCn1c(COc2ccc(F)cc2)c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C22H18Cl2FN3O4/c1-31-9-8-27-19(12-32-15-5-3-14(25)4-6-15)21-17(11-20(27)29)26-28(22(21)30)18-10-13(23)2-7-16(18)24/h2-7,10-11,26H,8-9,12H2,1H3
InChIKeyPCVFZSJLTSQWCC-UHFFFAOYSA-N
MW478.31 g/mol
LogP4.15
Rot. Bonds7

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

2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358086) has the molecular formula C22H18Cl2FN3O4 and a molecular weight of 478.31 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358086
Molecular FormulaC22H18Cl2FN3O4
Molecular Weight478.31 g/mol
Exact Mass477.07
IUPAC Name2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOCCn1c(COc2ccc(F)cc2)c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C22H18Cl2FN3O4/c1-31-9-8-27-19(12-32-15-5-3-14(25)4-6-15)21-17(11-20(27)29)26-28(22(21)30)18-10-13(23)2-7-16(18)24/h2-7,10-11,26H,8-9,12H2,1H3
InChIKeyPCVFZSJLTSQWCC-UHFFFAOYSA-N
XLogP4.15
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358086) is 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is COCCn1c(COc2ccc(F)cc2)c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc1=O.
What is the InChIKey of 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is PCVFZSJLTSQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O4/c1-31-9-8-27-19(12-32-15-5-3-14(25)4-6-15)21-17(11-20(27)29)26-28(22(21)30)18-10-13(23)2-7-16(18)24/h2-7,10-11,26H,8-9,12H2,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 478.31 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).