4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C13H3Br2Cl3F3N3 — CID 87933406

IUPAC4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1/C(Br)=C(/Cl)Br
InChIInChI=1S/C13H3Br2Cl3F3N3/c14-10(12(15)18)6-4-24(23-9(6)3-22)11-7(16)1-5(2-8(11)17)13(19,20)21/h1-2,4H/b12-10-
InChIKeyXGNJJCPEEWXWEK-BENRWUELSA-N
MW524.35 g/mol
LogP6.72
Rot. Bonds2

About 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 87933406) has the molecular formula C13H3Br2Cl3F3N3 and a molecular weight of 524.35 g/mol. Its IUPAC name is 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID87933406
Molecular FormulaC13H3Br2Cl3F3N3
Molecular Weight524.35 g/mol
Exact Mass520.77
IUPAC Name4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1/C(Br)=C(/Cl)Br
InChIInChI=1S/C13H3Br2Cl3F3N3/c14-10(12(15)18)6-4-24(23-9(6)3-22)11-7(16)1-5(2-8(11)17)13(19,20)21/h1-2,4H/b12-10-
InChIKeyXGNJJCPEEWXWEK-BENRWUELSA-N
XLogP6.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.35
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 87933406) is 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1/C(Br)=C(/Cl)Br.
What is the InChIKey of 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is XGNJJCPEEWXWEK-BENRWUELSA-N. The full InChI is InChI=1S/C13H3Br2Cl3F3N3/c14-10(12(15)18)6-4-24(23-9(6)3-22)11-7(16)1-5(2-8(11)17)13(19,20)21/h1-2,4H/b12-10-.
What are the key properties of 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 524.35 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 87933406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).