1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine

C13H10Cl2F5N3S — CID 19862621

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine
SMILESCCNc1c(SC(F)F)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10Cl2F5N3S/c1-2-21-11-9(24-12(16)17)5-22-23(11)10-7(14)3-6(4-8(10)15)13(18,19)20/h3-5,12,21H,2H2,1H3
InChIKeyXXMGIWUMQBOCCP-UHFFFAOYSA-N
MW406.21 g/mol
LogP5.94
Rot. Bonds5

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine (PubChem CID 19862621) has the molecular formula C13H10Cl2F5N3S and a molecular weight of 406.21 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine
PubChem CID19862621
Molecular FormulaC13H10Cl2F5N3S
Molecular Weight406.21 g/mol
Exact Mass404.99
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine
SMILESCCNc1c(SC(F)F)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10Cl2F5N3S/c1-2-21-11-9(24-12(16)17)5-22-23(11)10-7(14)3-6(4-8(10)15)13(18,19)20/h3-5,12,21H,2H2,1H3
InChIKeyXXMGIWUMQBOCCP-UHFFFAOYSA-N
XLogP5.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.21
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 14054706
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile
CID 70523504
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
CID 13127609
5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 137357883
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate
CID 70523728
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 123454424
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10114586
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dimethylpyrazolo[4,5-b]pyridine
CID 15277999
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
CID 143713681
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine (CID 19862621) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine is CCNc1c(SC(F)F)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine?
The InChIKey is XXMGIWUMQBOCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F5N3S/c1-2-21-11-9(24-12(16)17)5-22-23(11)10-7(14)3-6(4-8(10)15)13(18,19)20/h3-5,12,21H,2H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine has a molecular weight of 406.21 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine is sourced from PubChem (CID 19862621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).