4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

C21H18ClN3O3 — CID 135654186

IUPAC4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2cccc(Cl)c2C)c2c1C(c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H18ClN3O3/c1-11-16(22)4-3-5-17(11)25-20-19(12(2)24-25)15(10-18(26)23-20)13-6-8-14(9-7-13)21(27)28/h3-9,15H,10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyIBIXKFCRWXQVEU-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.31
Rot. Bonds3

About 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135654186) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID135654186
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2cccc(Cl)c2C)c2c1C(c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H18ClN3O3/c1-11-16(22)4-3-5-17(11)25-20-19(12(2)24-25)15(10-18(26)23-20)13-6-8-14(9-7-13)21(27)28/h3-9,15H,10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyIBIXKFCRWXQVEU-UHFFFAOYSA-N
XLogP4.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 135654186) is 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1nn(-c2cccc(Cl)c2C)c2c1C(c1ccc(C(=O)O)cc1)CC(=O)N2.
What is the InChIKey of 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is IBIXKFCRWXQVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-11-16(22)4-3-5-17(11)25-20-19(12(2)24-25)15(10-18(26)23-20)13-6-8-14(9-7-13)21(27)28/h3-9,15H,10H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 395.85 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135654186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).