4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C13H4Br2Cl2F3N3 — CID 21188100

IUPAC4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1/C(Br)=C/Br
InChIInChI=1S/C13H4Br2Cl2F3N3/c14-3-8(15)7-5-23(22-11(7)4-21)12-9(16)1-6(2-10(12)17)13(18,19)20/h1-3,5H/b8-3-
InChIKeyHBFMHMVDOQIWJA-BAQGIRSFSA-N
MW489.90 g/mol
LogP6.16
Rot. Bonds2

About 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 21188100) has the molecular formula C13H4Br2Cl2F3N3 and a molecular weight of 489.90 g/mol. Its IUPAC name is 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID21188100
Molecular FormulaC13H4Br2Cl2F3N3
Molecular Weight489.90 g/mol
Exact Mass486.81
IUPAC Name4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1/C(Br)=C/Br
InChIInChI=1S/C13H4Br2Cl2F3N3/c14-3-8(15)7-5-23(22-11(7)4-21)12-9(16)1-6(2-10(12)17)13(18,19)20/h1-3,5H/b8-3-
InChIKeyHBFMHMVDOQIWJA-BAQGIRSFSA-N
XLogP6.16
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54140540
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 57202178
4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699453
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946
4-(6-bicyclo[3.1.0]hexanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18780726
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 11655952
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
CID 21188135
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141466675
4-[5-[chloro(difluoro)methyl]-3,4-dihydropyrazol-5-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699449

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 21188100) is 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-[(Z)-1,2-dibromoethenyl]-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/Br.
What is the InChIKey of 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is HBFMHMVDOQIWJA-BAQGIRSFSA-N. The full InChI is InChI=1S/C13H4Br2Cl2F3N3/c14-3-8(15)7-5-23(22-11(7)4-21)12-9(16)1-6(2-10(12)17)13(18,19)20/h1-3,5H/b8-3-.
What are the key properties of 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 489.90 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 21188100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).