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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Related Compounds

3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine
CID 139618899
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 90349382
2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 77050656
5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile
CID 21188124
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
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
CID 143713681
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 14800159
5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 18691531
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazole-3-carbonitrile
CID 140523192
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
CID 18005466

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).