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

C12H5BrCl2F3N3S — CID 18005413

IUPAC5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
SMILESCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1Br
InChIInChI=1S/C12H5BrCl2F3N3S/c1-22-10-8(4-19)20-21(11(10)13)9-6(14)2-5(3-7(9)15)12(16,17)18/h2-3H,1H3
InChIKeyNRDWFQFHINVFID-UHFFFAOYSA-N
MW431.06 g/mol
LogP5.55
Rot. Bonds2

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

5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile (PubChem CID 18005413) has the molecular formula C12H5BrCl2F3N3S and a molecular weight of 431.06 g/mol. Its IUPAC name is 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
PubChem CID18005413
Molecular FormulaC12H5BrCl2F3N3S
Molecular Weight431.06 g/mol
Exact Mass428.87
IUPAC Name5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
SMILESCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1Br
InChIInChI=1S/C12H5BrCl2F3N3S/c1-22-10-8(4-19)20-21(11(10)13)9-6(14)2-5(3-7(9)15)12(16,17)18/h2-3H,1H3
InChIKeyNRDWFQFHINVFID-UHFFFAOYSA-N
XLogP5.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.06
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile (CID 18005413) is 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile is CSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1Br.
What is the InChIKey of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
The InChIKey is NRDWFQFHINVFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrCl2F3N3S/c1-22-10-8(4-19)20-21(11(10)13)9-6(14)2-5(3-7(9)15)12(16,17)18/h2-3H,1H3.
What are the key properties of 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile has a molecular weight of 431.06 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 18005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).