2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone

C19H17ClN2O2S — CID 1352732

IUPAC2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H17ClN2O2S/c1-13-19(25-17-6-4-3-5-7-17)14(2)22(21-13)18(23)12-24-16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3
InChIKeySOEJNVNOETZDJM-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.02
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone

2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone (PubChem CID 1352732) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone
PubChem CID1352732
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H17ClN2O2S/c1-13-19(25-17-6-4-3-5-7-17)14(2)22(21-13)18(23)12-24-16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3
InChIKeySOEJNVNOETZDJM-UHFFFAOYSA-N
XLogP5.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone (CID 1352732) is 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone is Cc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1Sc1ccccc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
The InChIKey is SOEJNVNOETZDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-13-19(25-17-6-4-3-5-7-17)14(2)22(21-13)18(23)12-24-16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone has a molecular weight of 372.88 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone is sourced from PubChem (CID 1352732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).