4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine

C19H12BrClN4 — CID 71477508

IUPAC4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine
SMILESClc1ncccc1Nc1nnc(-c2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C19H12BrClN4/c20-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)19(25-24-17)23-16-6-3-11-22-18(16)21/h1-11H,(H,23,25)
InChIKeyPJQGPISMYRKLJA-UHFFFAOYSA-N
MW411.69 g/mol
LogP5.85
Rot. Bonds3

About 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine

4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine (PubChem CID 71477508) has the molecular formula C19H12BrClN4 and a molecular weight of 411.69 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine
PubChem CID71477508
Molecular FormulaC19H12BrClN4
Molecular Weight411.69 g/mol
Exact Mass409.99
IUPAC Name4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine
SMILESClc1ncccc1Nc1nnc(-c2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C19H12BrClN4/c20-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)19(25-24-17)23-16-6-3-11-22-18(16)21/h1-11H,(H,23,25)
InChIKeyPJQGPISMYRKLJA-UHFFFAOYSA-N
XLogP5.85
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine?
The IUPAC name of 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine (CID 71477508) is 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine.
What is the SMILES notation for 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine?
The canonical SMILES for 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine is Clc1ncccc1Nc1nnc(-c2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine?
The InChIKey is PJQGPISMYRKLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4/c20-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)19(25-24-17)23-16-6-3-11-22-18(16)21/h1-11H,(H,23,25).
What are the key properties of 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine?
4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine has a molecular weight of 411.69 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine is sourced from PubChem (CID 71477508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).