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

C20H19FN2O2S — CID 1191530

IUPAC1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C20H19FN2O2S/c1-13-4-10-18(11-5-13)26-20-14(2)22-23(15(20)3)19(24)12-25-17-8-6-16(21)7-9-17/h4-11H,12H2,1-3H3
InChIKeyBMNNBQGFNNXETK-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.82
Rot. Bonds5

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

1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 1191530) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID1191530
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C20H19FN2O2S/c1-13-4-10-18(11-5-13)26-20-14(2)22-23(15(20)3)19(24)12-25-17-8-6-16(21)7-9-17/h4-11H,12H2,1-3H3
InChIKeyBMNNBQGFNNXETK-UHFFFAOYSA-N
XLogP4.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.82
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-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (CID 1191530) is 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone is Cc1ccc(Sc2c(C)nn(C(=O)COc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is BMNNBQGFNNXETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-13-4-10-18(11-5-13)26-20-14(2)22-23(15(20)3)19(24)12-25-17-8-6-16(21)7-9-17/h4-11H,12H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 370.45 g/mol, XLogP of 4.82, 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-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 1191530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).