4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine

C29H21N5 — CID 6538872

IUPAC4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESNc1[nH]nc2nnc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C29H21N5/c30-28-26-25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)27(31-33-29(26)34-32-28)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H,(H3,30,32,33,34)
InChIKeyKQMSZRUMQWJYMW-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.60
Rot. Bonds4

About 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine

4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine (PubChem CID 6538872) has the molecular formula C29H21N5 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine.

Molecular Properties

Compound Name4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
PubChem CID6538872
Molecular FormulaC29H21N5
Molecular Weight439.52 g/mol
Exact Mass439.18
IUPAC Name4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESNc1[nH]nc2nnc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C29H21N5/c30-28-26-25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)27(31-33-29(26)34-32-28)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H,(H3,30,32,33,34)
InChIKeyKQMSZRUMQWJYMW-UHFFFAOYSA-N
XLogP6.60
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The IUPAC name of 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine (CID 6538872) is 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine.
What is the SMILES notation for 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The canonical SMILES for 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine is Nc1[nH]nc2nnc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)c12.
What is the InChIKey of 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The InChIKey is KQMSZRUMQWJYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5/c30-28-26-25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)27(31-33-29(26)34-32-28)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H,(H3,30,32,33,34).
What are the key properties of 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine has a molecular weight of 439.52 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine is sourced from PubChem (CID 6538872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).