5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile

C13H2Br4Cl2F3N3 — CID 21188135

IUPAC5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Br)c1C(Br)=C(Br)Br
InChIInChI=1S/C13H2Br4Cl2F3N3/c14-9(11(15)16)8-7(3-23)24-25(12(8)17)10-5(18)1-4(2-6(10)19)13(20,21)22/h1-2H
InChIKeySUACVOBGPVFYSL-UHFFFAOYSA-N
MW647.70 g/mol
LogP7.64
Rot. Bonds2

About 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile

5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile (PubChem CID 21188135) has the molecular formula C13H2Br4Cl2F3N3 and a molecular weight of 647.70 g/mol. Its IUPAC name is 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
PubChem CID21188135
Molecular FormulaC13H2Br4Cl2F3N3
Molecular Weight647.70 g/mol
Exact Mass642.63
IUPAC Name5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Br)c1C(Br)=C(Br)Br
InChIInChI=1S/C13H2Br4Cl2F3N3/c14-9(11(15)16)8-7(3-23)24-25(12(8)17)10-5(18)1-4(2-6(10)19)13(20,21)22/h1-2H
InChIKeySUACVOBGPVFYSL-UHFFFAOYSA-N
XLogP7.64
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 16727054
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile
CID 57121168
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699460
4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54140540
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-hydroxybut-1-ynyl)pyrazole-3-carbonitrile
CID 23227970
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile (CID 21188135) is 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Br)c1C(Br)=C(Br)Br.
What is the InChIKey of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile?
The InChIKey is SUACVOBGPVFYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Br4Cl2F3N3/c14-9(11(15)16)8-7(3-23)24-25(12(8)17)10-5(18)1-4(2-6(10)19)13(20,21)22/h1-2H.
What are the key properties of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile?
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile has a molecular weight of 647.70 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 21188135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).