methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

C22H14BrClFN3O3 — CID 90041617

IUPACmethyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(C)cc(Br)cc3Cl)c3cccnc23)c(F)c1
InChIInChI=1S/C22H14BrClFN3O3/c1-11-8-13(23)10-15(24)18(11)21(29)28-17-4-3-7-26-20(17)19(27-28)14-6-5-12(9-16(14)25)22(30)31-2/h3-10H,1-2H3
InChIKeyXBKUMKDWIRWJRU-UHFFFAOYSA-N
MW502.73 g/mol
LogP5.44
Rot. Bonds3

About methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 90041617) has the molecular formula C22H14BrClFN3O3 and a molecular weight of 502.73 g/mol. Its IUPAC name is methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
PubChem CID90041617
Molecular FormulaC22H14BrClFN3O3
Molecular Weight502.73 g/mol
Exact Mass500.99
IUPAC Namemethyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(C)cc(Br)cc3Cl)c3cccnc23)c(F)c1
InChIInChI=1S/C22H14BrClFN3O3/c1-11-8-13(23)10-15(24)18(11)21(29)28-17-4-3-7-26-20(17)19(27-28)14-6-5-12(9-16(14)25)22(30)31-2/h3-10H,1-2H3
InChIKeyXBKUMKDWIRWJRU-UHFFFAOYSA-N
XLogP5.44
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate with MolForge

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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-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 118259248
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
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-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
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-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 163930810
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-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 118285923
2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid
CID 88920186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (CID 90041617) is methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(C)cc(Br)cc3Cl)c3cccnc23)c(F)c1.
What is the InChIKey of methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is XBKUMKDWIRWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClFN3O3/c1-11-8-13(23)10-15(24)18(11)21(29)28-17-4-3-7-26-20(17)19(27-28)14-6-5-12(9-16(14)25)22(30)31-2/h3-10H,1-2H3.
What are the key properties of methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 502.73 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90041617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).