4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C25H17ClFN3O4 — CID 118285923

IUPAC4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncc(C(=O)C3CC3)cc21
InChIInChI=1S/C25H17ClFN3O4/c1-12-3-2-4-17(26)20(12)24(32)30-19-10-15(23(31)13-5-6-13)11-28-22(19)21(29-30)16-8-7-14(25(33)34)9-18(16)27/h2-4,7-11,13H,5-6H2,1H3,(H,33,34)
InChIKeyXXNCOYAEXFVJSF-UHFFFAOYSA-N
MW477.88 g/mol
LogP5.18
Rot. Bonds5

About 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 118285923) has the molecular formula C25H17ClFN3O4 and a molecular weight of 477.88 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID118285923
Molecular FormulaC25H17ClFN3O4
Molecular Weight477.88 g/mol
Exact Mass477.09
IUPAC Name4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncc(C(=O)C3CC3)cc21
InChIInChI=1S/C25H17ClFN3O4/c1-12-3-2-4-17(26)20(12)24(32)30-19-10-15(23(31)13-5-6-13)11-28-22(19)21(29-30)16-8-7-14(25(33)34)9-18(16)27/h2-4,7-11,13H,5-6H2,1H3,(H,33,34)
InChIKeyXXNCOYAEXFVJSF-UHFFFAOYSA-N
XLogP5.18
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-d]pyrimidin-3-yl]-3-fluorobenzoic acid
CID 155538306
4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296100
4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296833
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 88920218
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466144
4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454903
methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 163930810
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122458053
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454797
methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90041617

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 118285923) is 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncc(C(=O)C3CC3)cc21.
What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is XXNCOYAEXFVJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O4/c1-12-3-2-4-17(26)20(12)24(32)30-19-10-15(23(31)13-5-6-13)11-28-22(19)21(29-30)16-8-7-14(25(33)34)9-18(16)27/h2-4,7-11,13H,5-6H2,1H3,(H,33,34).
What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 477.88 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118285923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).