5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C18H7BrCl3F3N4 — CID 139069787

About 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 139069787) has the molecular formula C18H7BrCl3F3N4 and a molecular weight of 522.54 g/mol. Its IUPAC name is 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
• PubChem CID: 139069787
• Molecular Formula: C18H7BrCl3F3N4
• Molecular Weight: 522.54 g/mol
• Exact Mass: 519.89
• IUPAC Name: 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
• SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(/N=C/c2cccc(Br)c2)c1Cl
• InChI: InChI=1S/C18H7BrCl3F3N4/c19-11-3-1-2-9(4-11)8-27-17-15(22)14(7-26)28-29(17)16-12(20)5-10(6-13(16)21)18(23,24)25/h1-6,8H/b27-8+
• InChIKey: RZFVSLPBJDEERX-FLUNURKVSA-N
• XLogP: 7.24
• TPSA: 53.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

The IUPAC name of 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 139069787) is 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

What is the SMILES notation for 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

The canonical SMILES for 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(/N=C/c2cccc(Br)c2)c1Cl.

What is the InChIKey of 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

The InChIKey is RZFVSLPBJDEERX-FLUNURKVSA-N. The full InChI is InChI=1S/C18H7BrCl3F3N4/c19-11-3-1-2-9(4-11)8-27-17-15(22)14(7-26)28-29(17)16-12(20)5-10(6-13(16)21)18(23,24)25/h1-6,8H/b27-8+.

What are the key properties of 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 522.54 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 139069787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).