3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine

C11H4Cl3F6N3S — CID 22618473

IUPAC3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
SMILESNc1c(SC(F)(F)F)c(Cl)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H4Cl3F6N3S/c12-4-1-3(10(15,16)17)2-5(13)6(4)23-9(21)7(8(14)22-23)24-11(18,19)20/h1-2H,21H2
InChIKeyAARBYMYUCTWHGR-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.05
Rot. Bonds2

About 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine

3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine (PubChem CID 22618473) has the molecular formula C11H4Cl3F6N3S and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
PubChem CID22618473
Molecular FormulaC11H4Cl3F6N3S
Molecular Weight430.59 g/mol
Exact Mass428.91
IUPAC Name3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
SMILESNc1c(SC(F)(F)F)c(Cl)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H4Cl3F6N3S/c12-4-1-3(10(15,16)17)2-5(13)6(4)23-9(21)7(8(14)22-23)24-11(18,19)20/h1-2H,21H2
InChIKeyAARBYMYUCTWHGR-UHFFFAOYSA-N
XLogP6.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
CID 143713681
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 135487749
[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate
CID 174282954
3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 139618918
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 14800159
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552982
4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 14054706
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
CID 22618398

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The IUPAC name of 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine (CID 22618473) is 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine.
What is the SMILES notation for 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The canonical SMILES for 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine is Nc1c(SC(F)(F)F)c(Cl)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The InChIKey is AARBYMYUCTWHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl3F6N3S/c12-4-1-3(10(15,16)17)2-5(13)6(4)23-9(21)7(8(14)22-23)24-11(18,19)20/h1-2H,21H2.
What are the key properties of 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine has a molecular weight of 430.59 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine is sourced from PubChem (CID 22618473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).