3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine

C11H5Cl3F5N3OS — CID 139618918

IUPAC3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
SMILESNc1c(SC(F)(F)F)c(OC(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H5Cl3F5N3OS/c12-3-1-4(13)6(5(14)2-3)22-8(20)7(24-11(17,18)19)9(21-22)23-10(15)16/h1-2,10H,20H2
InChIKeyVEHCNFJHJZKECM-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.63
Rot. Bonds4

About 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine

3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine (PubChem CID 139618918) has the molecular formula C11H5Cl3F5N3OS and a molecular weight of 428.60 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
PubChem CID139618918
Molecular FormulaC11H5Cl3F5N3OS
Molecular Weight428.60 g/mol
Exact Mass426.91
IUPAC Name3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
SMILESNc1c(SC(F)(F)F)c(OC(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H5Cl3F5N3OS/c12-3-1-4(13)6(5(14)2-3)22-8(20)7(24-11(17,18)19)9(21-22)23-10(15)16/h1-2,10H,20H2
InChIKeyVEHCNFJHJZKECM-UHFFFAOYSA-N
XLogP5.63
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The IUPAC name of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine (CID 139618918) is 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine.
What is the SMILES notation for 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The canonical SMILES for 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine is Nc1c(SC(F)(F)F)c(OC(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The InChIKey is VEHCNFJHJZKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl3F5N3OS/c12-3-1-4(13)6(5(14)2-3)22-8(20)7(24-11(17,18)19)9(21-22)23-10(15)16/h1-2,10H,20H2.
What are the key properties of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine has a molecular weight of 428.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine is sourced from PubChem (CID 139618918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).