3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine

C17H9Cl3F5N3OS — CID 139618899

IUPAC3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine
SMILESNc1c(Sc2ccc(C(F)(F)F)cc2)c(OC(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H9Cl3F5N3OS/c18-8-5-10(19)12(11(20)6-8)28-14(26)13(15(27-28)29-16(21)22)30-9-3-1-7(2-4-9)17(23,24)25/h1-6,16H,26H2
InChIKeyBKGVHYIHCGEHCJ-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.19
Rot. Bonds5

About 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine

3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine (PubChem CID 139618899) has the molecular formula C17H9Cl3F5N3OS and a molecular weight of 504.70 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine
PubChem CID139618899
Molecular FormulaC17H9Cl3F5N3OS
Molecular Weight504.70 g/mol
Exact Mass502.95
IUPAC Name3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine
SMILESNc1c(Sc2ccc(C(F)(F)F)cc2)c(OC(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H9Cl3F5N3OS/c18-8-5-10(19)12(11(20)6-8)28-14(26)13(15(27-28)29-16(21)22)30-9-3-1-7(2-4-9)17(23,24)25/h1-6,16H,26H2
InChIKeyBKGVHYIHCGEHCJ-UHFFFAOYSA-N
XLogP7.19
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552982
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
CID 143713681
6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 123278195
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 77050656
6-(4-chlorophenyl)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
CID 123998199
[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
CID 18005466
[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
CID 54069500
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine?
The IUPAC name of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine (CID 139618899) is 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine.
What is the SMILES notation for 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine?
The canonical SMILES for 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine is Nc1c(Sc2ccc(C(F)(F)F)cc2)c(OC(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine?
The InChIKey is BKGVHYIHCGEHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3F5N3OS/c18-8-5-10(19)12(11(20)6-8)28-14(26)13(15(27-28)29-16(21)22)30-9-3-1-7(2-4-9)17(23,24)25/h1-6,16H,26H2.
What are the key properties of 3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine?
3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine has a molecular weight of 504.70 g/mol, XLogP of 7.19, 5 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-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine is sourced from PubChem (CID 139618899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).