4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid

C20H16N6O4 — CID 11741943

IUPAC4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid
SMILESCc1[nH]nc2nnc(Nc3ccc(C(=O)O)cc3)c(Nc3ccc(C(=O)O)cc3)c12
InChIInChI=1S/C20H16N6O4/c1-10-15-16(21-13-6-2-11(3-7-13)19(27)28)18(26-25-17(15)24-23-10)22-14-8-4-12(5-9-14)20(29)30/h2-9H,1H3,(H,22,26)(H,27,28)(H,29,30)(H2,21,23,24,25)
InChIKeyKSZNCSGZJQVADS-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.54
Rot. Bonds6

About 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid

4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid (PubChem CID 11741943) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid
PubChem CID11741943
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC Name4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid
SMILESCc1[nH]nc2nnc(Nc3ccc(C(=O)O)cc3)c(Nc3ccc(C(=O)O)cc3)c12
InChIInChI=1S/C20H16N6O4/c1-10-15-16(21-13-6-2-11(3-7-13)19(27)28)18(26-25-17(15)24-23-10)22-14-8-4-12(5-9-14)20(29)30/h2-9H,1H3,(H,22,26)(H,27,28)(H,29,30)(H2,21,23,24,25)
InChIKeyKSZNCSGZJQVADS-UHFFFAOYSA-N
XLogP3.54
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid (CID 11741943) is 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid is Cc1[nH]nc2nnc(Nc3ccc(C(=O)O)cc3)c(Nc3ccc(C(=O)O)cc3)c12.
What is the InChIKey of 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid?
The InChIKey is KSZNCSGZJQVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c1-10-15-16(21-13-6-2-11(3-7-13)19(27)28)18(26-25-17(15)24-23-10)22-14-8-4-12(5-9-14)20(29)30/h2-9H,1H3,(H,22,26)(H,27,28)(H,29,30)(H2,21,23,24,25).
What are the key properties of 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid?
4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid has a molecular weight of 404.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-carboxyanilino)-3-methyl-2H-pyrazolo[3,4-c]pyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 11741943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).