N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine

C28H23Cl5N6 — CID 157054560

IUPACN-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine
SMILESClc1cc(Cl)c2c(Cl)ccn2n1.Clc1cc(NCc2ccccc2)c2c(Cl)ccn2n1.NCc1ccccc1
InChIInChI=1S/C14H11Cl2N3.C7H3Cl3N2.C7H9N/c15-11-6-7-19-14(11)12(8-13(16)18-19)17-9-10-4-2-1-3-5-10;8-4-1-2-12-7(4)5(9)3-6(10)11-12;8-6-7-4-2-1-3-5-7/h1-8,17H,9H2;1-3H;1-5H,6,8H2
InChIKeyAAPGDOXNWPTGPR-UHFFFAOYSA-N
MW620.80 g/mol
LogP8.69
Rot. Bonds4

About N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine

N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine (PubChem CID 157054560) has the molecular formula C28H23Cl5N6 and a molecular weight of 620.80 g/mol. Its IUPAC name is N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound NameN-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine
PubChem CID157054560
Molecular FormulaC28H23Cl5N6
Molecular Weight620.80 g/mol
Exact Mass618.04
IUPAC NameN-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine
SMILESClc1cc(Cl)c2c(Cl)ccn2n1.Clc1cc(NCc2ccccc2)c2c(Cl)ccn2n1.NCc1ccccc1
InChIInChI=1S/C14H11Cl2N3.C7H3Cl3N2.C7H9N/c15-11-6-7-19-14(11)12(8-13(16)18-19)17-9-10-4-2-1-3-5-10;8-4-1-2-12-7(4)5(9)3-6(10)11-12;8-6-7-4-2-1-3-5-7/h1-8,17H,9H2;1-3H;1-5H,6,8H2
InChIKeyAAPGDOXNWPTGPR-UHFFFAOYSA-N
XLogP8.69
TPSA72.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine?
The IUPAC name of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine (CID 157054560) is N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine.
What is the SMILES notation for N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine?
The canonical SMILES for N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine is Clc1cc(Cl)c2c(Cl)ccn2n1.Clc1cc(NCc2ccccc2)c2c(Cl)ccn2n1.NCc1ccccc1.
What is the InChIKey of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine?
The InChIKey is AAPGDOXNWPTGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3.C7H3Cl3N2.C7H9N/c15-11-6-7-19-14(11)12(8-13(16)18-19)17-9-10-4-2-1-3-5-10;8-4-1-2-12-7(4)5(9)3-6(10)11-12;8-6-7-4-2-1-3-5-7/h1-8,17H,9H2;1-3H;1-5H,6,8H2.
What are the key properties of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine?
N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine has a molecular weight of 620.80 g/mol, XLogP of 8.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 157054560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).