1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine

C13H8Cl2F3N3S — CID 18668819

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine
SMILESC#Cc1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H8Cl2F3N3S/c1-3-7-11(19)21(20-12(7)22-2)10-8(14)4-6(5-9(10)15)13(16,17)18/h1,4-5H,19H2,2H3
InChIKeyIIDOALWZHDFUQF-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.48
Rot. Bonds2

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine (PubChem CID 18668819) has the molecular formula C13H8Cl2F3N3S and a molecular weight of 366.20 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine
PubChem CID18668819
Molecular FormulaC13H8Cl2F3N3S
Molecular Weight366.20 g/mol
Exact Mass364.98
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine
SMILESC#Cc1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H8Cl2F3N3S/c1-3-7-11(19)21(20-12(7)22-2)10-8(14)4-6(5-9(10)15)13(16,17)18/h1,4-5H,19H2,2H3
InChIKeyIIDOALWZHDFUQF-UHFFFAOYSA-N
XLogP4.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine (CID 18668819) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine is C#Cc1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine?
The InChIKey is IIDOALWZHDFUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3S/c1-3-7-11(19)21(20-12(7)22-2)10-8(14)4-6(5-9(10)15)13(16,17)18/h1,4-5H,19H2,2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-methylsulfanylpyrazol-5-amine has a molecular weight of 366.20 g/mol, XLogP of 4.48, 2 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-ethynyl-3-methylsulfanylpyrazol-5-amine is sourced from PubChem (CID 18668819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).