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

C22H19ClFN3O4 — CID 58358034

IUPAC2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOCCn1c(COc2ccc(F)cc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C22H19ClFN3O4/c1-30-11-10-26-19(13-31-15-8-6-14(24)7-9-15)21-17(12-20(26)28)25-27(22(21)29)18-5-3-2-4-16(18)23/h2-9,12,25H,10-11,13H2,1H3
InChIKeyROKAONXTQJMORF-UHFFFAOYSA-N
MW443.86 g/mol
LogP3.50
Rot. Bonds7

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

2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358034) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358034
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOCCn1c(COc2ccc(F)cc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C22H19ClFN3O4/c1-30-11-10-26-19(13-31-15-8-6-14(24)7-9-15)21-17(12-20(26)28)25-27(22(21)29)18-5-3-2-4-16(18)23/h2-9,12,25H,10-11,13H2,1H3
InChIKeyROKAONXTQJMORF-UHFFFAOYSA-N
XLogP3.50
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.50
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-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358034) is 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is COCCn1c(COc2ccc(F)cc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O.
What is the InChIKey of 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is ROKAONXTQJMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-30-11-10-26-19(13-31-15-8-6-14(24)7-9-15)21-17(12-20(26)28)25-27(22(21)29)18-5-3-2-4-16(18)23/h2-9,12,25H,10-11,13H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 443.86 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).