(Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C24H18Br2N6 — CID 98049208

About (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 98049208) has the molecular formula C24H18Br2N6 and a molecular weight of 550.26 g/mol. Its IUPAC name is (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

• Compound Name: (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
• PubChem CID: 98049208
• Molecular Formula: C24H18Br2N6
• Molecular Weight: 550.26 g/mol
• Exact Mass: 548.00
• IUPAC Name: (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
• SMILES: Brc1ccc(C2=NN(c3ccc(/C=N\n4cnnc4)cc3)[C@@H](c3ccc(Br)cc3)C2)cc1
• InChI: InChI=1S/C24H18Br2N6/c25-20-7-3-18(4-8-20)23-13-24(19-5-9-21(26)10-6-19)32(30-23)22-11-1-17(2-12-22)14-29-31-15-27-28-16-31/h1-12,14-16,24H,13H2/b29-14-/t24-/m1/s1
• InChIKey: WIATUOPGEFVMTJ-NMBZELBNSA-N
• XLogP: 6.04
• TPSA: 58.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.26
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?

The IUPAC name of (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 98049208) is (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

What is the SMILES notation for (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?

The canonical SMILES for (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Brc1ccc(C2=NN(c3ccc(/C=N\n4cnnc4)cc3)[C@@H](c3ccc(Br)cc3)C2)cc1.

What is the InChIKey of (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?

The InChIKey is WIATUOPGEFVMTJ-NMBZELBNSA-N. The full InChI is InChI=1S/C24H18Br2N6/c25-20-7-3-18(4-8-20)23-13-24(19-5-9-21(26)10-6-19)32(30-23)22-11-1-17(2-12-22)14-29-31-15-27-28-16-31/h1-12,14-16,24H,13H2/b29-14-/t24-/m1/s1.

What are the key properties of (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?

(Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 550.26 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 98049208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).