4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine

C14H14Cl2F3N3S — CID 14054706

IUPAC4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESCC(C)(C)Sc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H14Cl2F3N3S/c1-13(2,3)23-10-6-21-22(12(10)20)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-6H,20H2,1-3H3
InChIKeyFFXRTRRGANDJDM-UHFFFAOYSA-N
MW384.25 g/mol
LogP5.67
Rot. Bonds2

About 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine

4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine (PubChem CID 14054706) has the molecular formula C14H14Cl2F3N3S and a molecular weight of 384.25 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
PubChem CID14054706
Molecular FormulaC14H14Cl2F3N3S
Molecular Weight384.25 g/mol
Exact Mass383.02
IUPAC Name4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESCC(C)(C)Sc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H14Cl2F3N3S/c1-13(2,3)23-10-6-21-22(12(10)20)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-6H,20H2,1-3H3
InChIKeyFFXRTRRGANDJDM-UHFFFAOYSA-N
XLogP5.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 58012467
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine
CID 19862621
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
CID 143713681
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
CID 70136830
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole
CID 70129953
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dimethylpyrazolo[4,5-b]pyridine
CID 15277999
[(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
1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol
CID 89228882
4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
CID 70137457

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The IUPAC name of 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine (CID 14054706) is 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The canonical SMILES for 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine is CC(C)(C)Sc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The InChIKey is FFXRTRRGANDJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3N3S/c1-13(2,3)23-10-6-21-22(12(10)20)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-6H,20H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine has a molecular weight of 384.25 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 14054706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).