methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate

C21H12Cl2FN3O3 — CID 122458000

IUPACmethyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ncccc23)c(F)c1
InChIInChI=1S/C21H12Cl2FN3O3/c1-30-21(29)11-7-8-12(16(24)10-11)18-13-4-3-9-25-19(13)27(26-18)20(28)17-14(22)5-2-6-15(17)23/h2-10H,1H3
InChIKeyCZRBAQONJYNRCC-UHFFFAOYSA-N
MW444.25 g/mol
LogP5.02
Rot. Bonds3

About methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 122458000) has the molecular formula C21H12Cl2FN3O3 and a molecular weight of 444.25 g/mol. Its IUPAC name is methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
PubChem CID122458000
Molecular FormulaC21H12Cl2FN3O3
Molecular Weight444.25 g/mol
Exact Mass443.02
IUPAC Namemethyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ncccc23)c(F)c1
InChIInChI=1S/C21H12Cl2FN3O3/c1-30-21(29)11-7-8-12(16(24)10-11)18-13-4-3-9-25-19(13)27(26-18)20(28)17-14(22)5-2-6-15(17)23/h2-10H,1H3
InChIKeyCZRBAQONJYNRCC-UHFFFAOYSA-N
XLogP5.02
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.25
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-(2-chloro-6-prop-1-enylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 123353151
methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90041617
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
CID 144574876
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 118285943
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 118259248
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90039090
4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296833
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
CID 90039069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate (CID 122458000) is methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ncccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is CZRBAQONJYNRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FN3O3/c1-30-21(29)11-7-8-12(16(24)10-11)18-13-4-3-9-25-19(13)27(26-18)20(28)17-14(22)5-2-6-15(17)23/h2-10H,1H3.
What are the key properties of methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 444.25 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122458000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).