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

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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).