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

C18H7BrCl3F3N4 — CID 139069787

IUPAC5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(/N=C/c2cccc(Br)c2)c1Cl
InChIInChI=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+
InChIKeyRZFVSLPBJDEERX-FLUNURKVSA-N
MW522.54 g/mol
LogP7.24
Rot. Bonds3

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 Name5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID139069787
Molecular FormulaC18H7BrCl3F3N4
Molecular Weight522.54 g/mol
Exact Mass519.89
IUPAC Name5-[(E)-(3-bromophenyl)methylideneamino]-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(/N=C/c2cccc(Br)c2)c1Cl
InChIInChI=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+
InChIKeyRZFVSLPBJDEERX-FLUNURKVSA-N
XLogP7.24
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 57.24
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)-(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).