5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one

C24H28N4O2S2 — CID 118541971

IUPAC5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1.CCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/2C12H14N2OS/c2*1-3-16-10-6-4-9(5-7-10)11-8-12(15)14(2)13-11/h2*4-8,13H,3H2,1-2H3
InChIKeyFRJPEQJUGDIKEU-UHFFFAOYSA-N
MW468.65 g/mol
LogP4.98
Rot. Bonds6

About 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one

5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 118541971) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
PubChem CID118541971
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1.CCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/2C12H14N2OS/c2*1-3-16-10-6-4-9(5-7-10)11-8-12(15)14(2)13-11/h2*4-8,13H,3H2,1-2H3
InChIKeyFRJPEQJUGDIKEU-UHFFFAOYSA-N
XLogP4.98
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one (CID 118541971) is 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one is CCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1.CCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1.
What is the InChIKey of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is FRJPEQJUGDIKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2OS/c2*1-3-16-10-6-4-9(5-7-10)11-8-12(15)14(2)13-11/h2*4-8,13H,3H2,1-2H3.
What are the key properties of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 468.65 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 118541971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).