4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid

C25H18N4O3 — CID 6481187

IUPAC4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid
SMILESCn1nc2c(=O)n(-c3ccc(C(=O)O)cc3)nc(-c3ccccc3)c2c1-c1ccccc1
InChIInChI=1S/C25H18N4O3/c1-28-23(17-10-6-3-7-11-17)20-21(16-8-4-2-5-9-16)27-29(24(30)22(20)26-28)19-14-12-18(13-15-19)25(31)32/h2-15H,1H3,(H,31,32)
InChIKeyROBRPNMGVDWXGK-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.15
Rot. Bonds4

About 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid

4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid (PubChem CID 6481187) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid
PubChem CID6481187
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid
SMILESCn1nc2c(=O)n(-c3ccc(C(=O)O)cc3)nc(-c3ccccc3)c2c1-c1ccccc1
InChIInChI=1S/C25H18N4O3/c1-28-23(17-10-6-3-7-11-17)20-21(16-8-4-2-5-9-16)27-29(24(30)22(20)26-28)19-14-12-18(13-15-19)25(31)32/h2-15H,1H3,(H,31,32)
InChIKeyROBRPNMGVDWXGK-UHFFFAOYSA-N
XLogP4.15
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid?
The IUPAC name of 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid (CID 6481187) is 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid.
What is the SMILES notation for 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid?
The canonical SMILES for 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid is Cn1nc2c(=O)n(-c3ccc(C(=O)O)cc3)nc(-c3ccccc3)c2c1-c1ccccc1.
What is the InChIKey of 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid?
The InChIKey is ROBRPNMGVDWXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-28-23(17-10-6-3-7-11-17)20-21(16-8-4-2-5-9-16)27-29(24(30)22(20)26-28)19-14-12-18(13-15-19)25(31)32/h2-15H,1H3,(H,31,32).
What are the key properties of 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid?
4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-6-yl)benzoic acid is sourced from PubChem (CID 6481187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).