5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C22H16BrCl2N5O2 — CID 98282588

About 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 98282588) has the molecular formula C22H16BrCl2N5O2 and a molecular weight of 533.21 g/mol. Its IUPAC name is 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 98282588
• Molecular Formula: C22H16BrCl2N5O2
• Molecular Weight: 533.21 g/mol
• Exact Mass: 530.99
• IUPAC Name: 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: N#C/C(=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1nn(CCO)c(N)c1C#N
• InChI: InChI=1S/C22H16BrCl2N5O2/c23-16-2-4-20(32-12-13-1-3-17(24)9-19(13)25)14(8-16)7-15(10-26)21-18(11-27)22(28)30(29-21)5-6-31/h1-4,7-9,31H,5-6,12,28H2/b15-7-
• InChIKey: MXYRLOJMLAOELD-CHHVJCJISA-N
• XLogP: 5.04
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.21
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 98282588) is 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1nn(CCO)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The InChIKey is MXYRLOJMLAOELD-CHHVJCJISA-N. The full InChI is InChI=1S/C22H16BrCl2N5O2/c23-16-2-4-20(32-12-13-1-3-17(24)9-19(13)25)14(8-16)7-15(10-26)21-18(11-27)22(28)30(29-21)5-6-31/h1-4,7-9,31H,5-6,12,28H2/b15-7-.

What are the key properties of 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 533.21 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 98282588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).