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

C14H6Br2Cl2F3N3 — CID 54140540

IUPAC4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESCC(Br)=C(Br)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C14H6Br2Cl2F3N3/c1-6(15)12(16)8-5-24(23-11(8)4-22)13-9(17)2-7(3-10(13)18)14(19,20)21/h2-3,5H,1H3
InChIKeyOATVTSMBXIVOOU-UHFFFAOYSA-N
MW503.93 g/mol
LogP6.55
Rot. Bonds2

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

4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 54140540) has the molecular formula C14H6Br2Cl2F3N3 and a molecular weight of 503.93 g/mol. Its IUPAC name is 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID54140540
Molecular FormulaC14H6Br2Cl2F3N3
Molecular Weight503.93 g/mol
Exact Mass500.83
IUPAC Name4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESCC(Br)=C(Br)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C14H6Br2Cl2F3N3/c1-6(15)12(16)8-5-24(23-11(8)4-22)13-9(17)2-7(3-10(13)18)14(19,20)21/h2-3,5H,1H3
InChIKeyOATVTSMBXIVOOU-UHFFFAOYSA-N
XLogP6.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.93
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398
4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 21188100
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946
4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699453
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 57202178
4-(6-bicyclo[3.1.0]hexanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18780726
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
CID 21188135
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 11655952
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-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 54140540) is 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is CC(Br)=C(Br)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N.
What is the InChIKey of 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is OATVTSMBXIVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2Cl2F3N3/c1-6(15)12(16)8-5-24(23-11(8)4-22)13-9(17)2-7(3-10(13)18)14(19,20)21/h2-3,5H,1H3.
What are the key properties of 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 503.93 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 54140540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).