2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine

C18H12Br2N4 — CID 1214669

IUPAC2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2cccc(Br)c2)c2cn(-c3cccc(Br)c3)nc12
InChIInChI=1S/C18H12Br2N4/c1-11-17-16(10-24(23-17)15-7-3-6-14(20)9-15)18(22-21-11)12-4-2-5-13(19)8-12/h2-10H,1H3
InChIKeyAECFCCDRHPPLMX-UHFFFAOYSA-N
MW444.13 g/mol
LogP5.32
Rot. Bonds2

About 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine

2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine (PubChem CID 1214669) has the molecular formula C18H12Br2N4 and a molecular weight of 444.13 g/mol. Its IUPAC name is 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine
PubChem CID1214669
Molecular FormulaC18H12Br2N4
Molecular Weight444.13 g/mol
Exact Mass441.94
IUPAC Name2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2cccc(Br)c2)c2cn(-c3cccc(Br)c3)nc12
InChIInChI=1S/C18H12Br2N4/c1-11-17-16(10-24(23-17)15-7-3-6-14(20)9-15)18(22-21-11)12-4-2-5-13(19)8-12/h2-10H,1H3
InChIKeyAECFCCDRHPPLMX-UHFFFAOYSA-N
XLogP5.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.13
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine (CID 1214669) is 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine is Cc1nnc(-c2cccc(Br)c2)c2cn(-c3cccc(Br)c3)nc12.
What is the InChIKey of 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
The InChIKey is AECFCCDRHPPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N4/c1-11-17-16(10-24(23-17)15-7-3-6-14(20)9-15)18(22-21-11)12-4-2-5-13(19)8-12/h2-10H,1H3.
What are the key properties of 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine has a molecular weight of 444.13 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 1214669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).