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

C18H12BrClN4 — CID 1214671

IUPAC4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3Cl)nc12
InChIInChI=1S/C18H12BrClN4/c1-11-17-14(10-24(23-17)16-8-3-2-7-15(16)20)18(22-21-11)12-5-4-6-13(19)9-12/h2-10H,1H3
InChIKeyJDFLUIRVRVBHRA-UHFFFAOYSA-N
MW399.68 g/mol
LogP5.21
Rot. Bonds2

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

4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine (PubChem CID 1214671) has the molecular formula C18H12BrClN4 and a molecular weight of 399.68 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine
PubChem CID1214671
Molecular FormulaC18H12BrClN4
Molecular Weight399.68 g/mol
Exact Mass397.99
IUPAC Name4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3Cl)nc12
InChIInChI=1S/C18H12BrClN4/c1-11-17-14(10-24(23-17)16-8-3-2-7-15(16)20)18(22-21-11)12-5-4-6-13(19)9-12/h2-10H,1H3
InChIKeyJDFLUIRVRVBHRA-UHFFFAOYSA-N
XLogP5.21
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.68
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine (CID 1214671) is 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine is Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3Cl)nc12.
What is the InChIKey of 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
The InChIKey is JDFLUIRVRVBHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN4/c1-11-17-14(10-24(23-17)16-8-3-2-7-15(16)20)18(22-21-11)12-5-4-6-13(19)9-12/h2-10H,1H3.
What are the key properties of 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine?
4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine has a molecular weight of 399.68 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-(2-chlorophenyl)-7-methylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 1214671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).