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

C20H17N7O3 — CID 135658862

IUPAC4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c2c1C(c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C20H17N7O3/c1-10-18-14(12-3-5-13(6-4-12)20(29)30)9-17(28)21-19(18)27(24-10)16-8-7-15-23-22-11(2)26(15)25-16/h3-8,14H,9H2,1-2H3,(H,21,28)(H,29,30)
InChIKeyRCNDNBOGWHXPIT-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.10
Rot. Bonds3

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

4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135658862) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID135658862
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c2c1C(c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C20H17N7O3/c1-10-18-14(12-3-5-13(6-4-12)20(29)30)9-17(28)21-19(18)27(24-10)16-8-7-15-23-22-11(2)26(15)25-16/h3-8,14H,9H2,1-2H3,(H,21,28)(H,29,30)
InChIKeyRCNDNBOGWHXPIT-UHFFFAOYSA-N
XLogP2.10
TPSA127.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 135658862) is 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1nn(-c2ccc3nnc(C)n3n2)c2c1C(c1ccc(C(=O)O)cc1)CC(=O)N2.
What is the InChIKey of 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is RCNDNBOGWHXPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-10-18-14(12-3-5-13(6-4-12)20(29)30)9-17(28)21-19(18)27(24-10)16-8-7-15-23-22-11(2)26(15)25-16/h3-8,14H,9H2,1-2H3,(H,21,28)(H,29,30).
What are the key properties of 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 403.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135658862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).