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

C21H16ClF2N3O3 — CID 58496456

IUPAC2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCC(Oc1ccc(F)c(F)c1)c1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1C
InChIInChI=1S/C21H16ClF2N3O3/c1-11(30-12-7-8-14(23)15(24)9-12)20-19-16(10-18(28)26(20)2)25-27(21(19)29)17-6-4-3-5-13(17)22/h3-11,25H,1-2H3
InChIKeyAQWNXBPRIPFUKA-UHFFFAOYSA-N
MW431.83 g/mol
LogP4.09
Rot. Bonds4

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

2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58496456) has the molecular formula C21H16ClF2N3O3 and a molecular weight of 431.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58496456
Molecular FormulaC21H16ClF2N3O3
Molecular Weight431.83 g/mol
Exact Mass431.08
IUPAC Name2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCC(Oc1ccc(F)c(F)c1)c1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1C
InChIInChI=1S/C21H16ClF2N3O3/c1-11(30-12-7-8-14(23)15(24)9-12)20-19-16(10-18(28)26(20)2)25-27(21(19)29)17-6-4-3-5-13(17)22/h3-11,25H,1-2H3
InChIKeyAQWNXBPRIPFUKA-UHFFFAOYSA-N
XLogP4.09
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 54.09
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-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58496456) is 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is CC(Oc1ccc(F)c(F)c1)c1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1C.
What is the InChIKey of 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is AQWNXBPRIPFUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3/c1-11(30-12-7-8-14(23)15(24)9-12)20-19-16(10-18(28)26(20)2)25-27(21(19)29)17-6-4-3-5-13(17)22/h3-11,25H,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 431.83 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[1-(3,4-difluorophenoxy)ethyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58496456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).