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

C18H8BrCl2F3N4 — CID 139070297

IUPAC5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/c2ccc(Br)cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H8BrCl2F3N4/c19-12-3-1-10(2-4-12)9-26-16-7-13(8-25)27-28(16)17-14(20)5-11(6-15(17)21)18(22,23)24/h1-7,9H/b26-9+
InChIKeyJMUXKGKGYVFENW-JQAMDZJQSA-N
MW488.09 g/mol
LogP6.58
Rot. Bonds3

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

5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 139070297) has the molecular formula C18H8BrCl2F3N4 and a molecular weight of 488.09 g/mol. Its IUPAC name is 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID139070297
Molecular FormulaC18H8BrCl2F3N4
Molecular Weight488.09 g/mol
Exact Mass485.93
IUPAC Name5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/c2ccc(Br)cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H8BrCl2F3N4/c19-12-3-1-10(2-4-12)9-26-16-7-13(8-25)27-28(16)17-14(20)5-11(6-15(17)21)18(22,23)24/h1-7,9H/b26-9+
InChIKeyJMUXKGKGYVFENW-JQAMDZJQSA-N
XLogP6.58
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.09
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 139070297) is 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1cc(/N=C/c2ccc(Br)cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is JMUXKGKGYVFENW-JQAMDZJQSA-N. The full InChI is InChI=1S/C18H8BrCl2F3N4/c19-12-3-1-10(2-4-12)9-26-16-7-13(8-25)27-28(16)17-14(20)5-11(6-15(17)21)18(22,23)24/h1-7,9H/b26-9+.
What are the key properties of 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 488.09 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(4-bromophenyl)methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 139070297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).