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

C11H7Cl2F3IN3S — CID 18668836

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1I
InChIInChI=1S/C11H7Cl2F3IN3S/c1-21-10-7(17)9(18)20(19-10)8-5(12)2-4(3-6(8)13)11(14,15)16/h2-3H,18H2,1H3
InChIKeyRLKPTPBBRCFHEK-UHFFFAOYSA-N
MW468.07 g/mol
LogP5.11
Rot. Bonds2

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine (PubChem CID 18668836) has the molecular formula C11H7Cl2F3IN3S and a molecular weight of 468.07 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine
PubChem CID18668836
Molecular FormulaC11H7Cl2F3IN3S
Molecular Weight468.07 g/mol
Exact Mass466.87
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1I
InChIInChI=1S/C11H7Cl2F3IN3S/c1-21-10-7(17)9(18)20(19-10)8-5(12)2-4(3-6(8)13)11(14,15)16/h2-3H,18H2,1H3
InChIKeyRLKPTPBBRCFHEK-UHFFFAOYSA-N
XLogP5.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.07
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine (CID 18668836) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine is CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1I.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine?
The InChIKey is RLKPTPBBRCFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3IN3S/c1-21-10-7(17)9(18)20(19-10)8-5(12)2-4(3-6(8)13)11(14,15)16/h2-3H,18H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-3-methylsulfanylpyrazol-5-amine has a molecular weight of 468.07 g/mol, XLogP of 5.11, 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-iodo-3-methylsulfanylpyrazol-5-amine is sourced from PubChem (CID 18668836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).