1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone

C20H20N2O2S — CID 1351690

IUPAC1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3)c2C)cc1
InChIInChI=1S/C20H20N2O2S/c1-14-9-11-18(12-10-14)25-20-15(2)21-22(16(20)3)19(23)13-24-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyBOLMLHFMKRPSTR-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.68
Rot. Bonds5

About 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone

1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone (PubChem CID 1351690) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone
PubChem CID1351690
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3)c2C)cc1
InChIInChI=1S/C20H20N2O2S/c1-14-9-11-18(12-10-14)25-20-15(2)21-22(16(20)3)19(23)13-24-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyBOLMLHFMKRPSTR-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone (CID 1351690) is 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone is Cc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is BOLMLHFMKRPSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-9-11-18(12-10-14)25-20-15(2)21-22(16(20)3)19(23)13-24-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 352.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 1351690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).