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

C11H7BrCl2F3N3S — CID 18668829

IUPAC4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Br
InChIInChI=1S/C11H7BrCl2F3N3S/c1-21-10-7(12)9(18)20(19-10)8-5(13)2-4(3-6(8)14)11(15,16)17/h2-3H,18H2,1H3
InChIKeyDNCFKDLZZSXXJP-UHFFFAOYSA-N
MW421.07 g/mol
LogP5.26
Rot. Bonds2

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

4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine (PubChem CID 18668829) has the molecular formula C11H7BrCl2F3N3S and a molecular weight of 421.07 g/mol. Its IUPAC name is 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine
PubChem CID18668829
Molecular FormulaC11H7BrCl2F3N3S
Molecular Weight421.07 g/mol
Exact Mass418.89
IUPAC Name4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Br
InChIInChI=1S/C11H7BrCl2F3N3S/c1-21-10-7(12)9(18)20(19-10)8-5(13)2-4(3-6(8)14)11(15,16)17/h2-3H,18H2,1H3
InChIKeyDNCFKDLZZSXXJP-UHFFFAOYSA-N
XLogP5.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.07
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine?
The IUPAC name of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine (CID 18668829) is 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine.
What is the SMILES notation for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine?
The canonical SMILES for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine is CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Br.
What is the InChIKey of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine?
The InChIKey is DNCFKDLZZSXXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2F3N3S/c1-21-10-7(12)9(18)20(19-10)8-5(13)2-4(3-6(8)14)11(15,16)17/h2-3H,18H2,1H3.
What are the key properties of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine?
4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine has a molecular weight of 421.07 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-5-amine is sourced from PubChem (CID 18668829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).