methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate

C22H18Cl2FN3O3 — CID 122458032

IUPACmethyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3c2CCCN3C)c(F)c1
InChIInChI=1S/C22H18Cl2FN3O3/c1-27-10-4-5-14-19(13-9-8-12(11-17(13)25)22(30)31-2)26-28(20(14)27)21(29)18-15(23)6-3-7-16(18)24/h3,6-9,11H,4-5,10H2,1-2H3
InChIKeyHQBPRMLZGJINMO-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.85
Rot. Bonds3

About methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 122458032) has the molecular formula C22H18Cl2FN3O3 and a molecular weight of 462.31 g/mol. Its IUPAC name is methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
PubChem CID122458032
Molecular FormulaC22H18Cl2FN3O3
Molecular Weight462.31 g/mol
Exact Mass461.07
IUPAC Namemethyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3c2CCCN3C)c(F)c1
InChIInChI=1S/C22H18Cl2FN3O3/c1-27-10-4-5-14-19(13-9-8-12(11-17(13)25)22(30)31-2)26-28(20(14)27)21(29)18-15(23)6-3-7-16(18)24/h3,6-9,11H,4-5,10H2,1-2H3
InChIKeyHQBPRMLZGJINMO-UHFFFAOYSA-N
XLogP4.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate with MolForge

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Related Compounds

US10221142, Example 36A
CID 122458043
Methyl 4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzoate
CID 57781952
Methyl 4-[[1-[(3-chlorophenyl)methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate
CID 66858535
Methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
CID 122454727
Ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
CID 122454870
Methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458006
methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
CID 122458089
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 122458137
Methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
CID 122491199
methyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
CID 122492583
methyl 4-[(1S)-1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate (CID 122458032) is methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3c2CCCN3C)c(F)c1.
What is the InChIKey of methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is HQBPRMLZGJINMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O3/c1-27-10-4-5-14-19(13-9-8-12(11-17(13)25)22(30)31-2)26-28(20(14)27)21(29)18-15(23)6-3-7-16(18)24/h3,6-9,11H,4-5,10H2,1-2H3.
What are the key properties of methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 462.31 g/mol, XLogP of 4.85, 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)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122458032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).