2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine

C22H15BrN4 — CID 1214651

IUPAC2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12
InChIInChI=1S/C22H15BrN4/c1-14-21-20(13-27(26-21)17-9-5-8-16(23)12-17)22(25-24-14)19-11-4-7-15-6-2-3-10-18(15)19/h2-13H,1H3
InChIKeyGPQAMKRDGHYJDR-UHFFFAOYSA-N
MW415.29 g/mol
LogP5.71
Rot. Bonds2

About 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine

2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine (PubChem CID 1214651) has the molecular formula C22H15BrN4 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine
PubChem CID1214651
Molecular FormulaC22H15BrN4
Molecular Weight415.29 g/mol
Exact Mass414.05
IUPAC Name2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12
InChIInChI=1S/C22H15BrN4/c1-14-21-20(13-27(26-21)17-9-5-8-16(23)12-17)22(25-24-14)19-11-4-7-15-6-2-3-10-18(15)19/h2-13H,1H3
InChIKeyGPQAMKRDGHYJDR-UHFFFAOYSA-N
XLogP5.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine (CID 1214651) is 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine is Cc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12.
What is the InChIKey of 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine?
The InChIKey is GPQAMKRDGHYJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4/c1-14-21-20(13-27(26-21)17-9-5-8-16(23)12-17)22(25-24-14)19-11-4-7-15-6-2-3-10-18(15)19/h2-13H,1H3.
What are the key properties of 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine?
2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine has a molecular weight of 415.29 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7-methyl-4-naphthalen-1-ylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 1214651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).