1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone

C12H10Cl2F5N3O2S2 — CID 10961506

IUPAC1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N)c1S(C)=O
InChIInChI=1S/C12H10Cl2F5N3O2S2/c1-5(23)9-11(25(2)24)12(20)22(21-9)10-7(13)3-6(4-8(10)14)26(15,16,17,18)19/h3-4H,20H2,1-2H3
InChIKeyJSJTUYNRZGCQMJ-UHFFFAOYSA-N
MW458.26 g/mol
LogP5.36
Rot. Bonds4

About 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone

1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone (PubChem CID 10961506) has the molecular formula C12H10Cl2F5N3O2S2 and a molecular weight of 458.26 g/mol. Its IUPAC name is 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone
PubChem CID10961506
Molecular FormulaC12H10Cl2F5N3O2S2
Molecular Weight458.26 g/mol
Exact Mass456.95
IUPAC Name1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N)c1S(C)=O
InChIInChI=1S/C12H10Cl2F5N3O2S2/c1-5(23)9-11(25(2)24)12(20)22(21-9)10-7(13)3-6(4-8(10)14)26(15,16,17,18)19/h3-4H,20H2,1-2H3
InChIKeyJSJTUYNRZGCQMJ-UHFFFAOYSA-N
XLogP5.36
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.26
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone (CID 10961506) is 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N)c1S(C)=O.
What is the InChIKey of 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone?
The InChIKey is JSJTUYNRZGCQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F5N3O2S2/c1-5(23)9-11(25(2)24)12(20)22(21-9)10-7(13)3-6(4-8(10)14)26(15,16,17,18)19/h3-4H,20H2,1-2H3.
What are the key properties of 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone?
1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone has a molecular weight of 458.26 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone is sourced from PubChem (CID 10961506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).