1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one

C22H16Cl2FN3O — CID 134794002

IUPAC1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCn1ncc2c(C(=O)CCc3ccc(F)cc3)cc(-c3ccc(Cl)cc3Cl)nc21
InChIInChI=1S/C22H16Cl2FN3O/c1-28-22-18(12-26-28)17(21(29)9-4-13-2-6-15(25)7-3-13)11-20(27-22)16-8-5-14(23)10-19(16)24/h2-3,5-8,10-12H,4,9H2,1H3
InChIKeyNEYUJGQAJOWPBD-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.90
Rot. Bonds5

About 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one

1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 134794002) has the molecular formula C22H16Cl2FN3O and a molecular weight of 428.29 g/mol. Its IUPAC name is 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID134794002
Molecular FormulaC22H16Cl2FN3O
Molecular Weight428.29 g/mol
Exact Mass427.07
IUPAC Name1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCn1ncc2c(C(=O)CCc3ccc(F)cc3)cc(-c3ccc(Cl)cc3Cl)nc21
InChIInChI=1S/C22H16Cl2FN3O/c1-28-22-18(12-26-28)17(21(29)9-4-13-2-6-15(25)7-3-13)11-20(27-22)16-8-5-14(23)10-19(16)24/h2-3,5-8,10-12H,4,9H2,1H3
InChIKeyNEYUJGQAJOWPBD-UHFFFAOYSA-N
XLogP5.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one (CID 134794002) is 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one is Cn1ncc2c(C(=O)CCc3ccc(F)cc3)cc(-c3ccc(Cl)cc3Cl)nc21.
What is the InChIKey of 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is NEYUJGQAJOWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O/c1-28-22-18(12-26-28)17(21(29)9-4-13-2-6-15(25)7-3-13)11-20(27-22)16-8-5-14(23)10-19(16)24/h2-3,5-8,10-12H,4,9H2,1H3.
What are the key properties of 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one?
1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 428.29 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 134794002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).