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

C24H20N6O3 — CID 135594534

IUPAC4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)CC4c3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C24H20N6O3/c1-13-3-5-16(6-4-13)19-12-25-28-24(26-19)30-22-21(14(2)29-30)18(11-20(31)27-22)15-7-9-17(10-8-15)23(32)33/h3-10,12,18H,11H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyGISHUOHMUNEHCJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.51
Rot. Bonds4

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

4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135594534) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID135594534
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)CC4c3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C24H20N6O3/c1-13-3-5-16(6-4-13)19-12-25-28-24(26-19)30-22-21(14(2)29-30)18(11-20(31)27-22)15-7-9-17(10-8-15)23(32)33/h3-10,12,18H,11H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyGISHUOHMUNEHCJ-UHFFFAOYSA-N
XLogP3.51
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 135594534) is 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)CC4c3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is GISHUOHMUNEHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-13-3-5-16(6-4-13)19-12-25-28-24(26-19)30-22-21(14(2)29-30)18(11-20(31)27-22)15-7-9-17(10-8-15)23(32)33/h3-10,12,18H,11H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 440.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135594534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).