2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one

C24H28N4O2S2 — CID 118541968

IUPAC2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one
SMILESCSc1ccccc1C1=NN(C)C(=O)C1C.CSc1ccccc1C1=NN(C)C(=O)C1C
InChIInChI=1S/2C12H14N2OS/c2*1-8-11(13-14(2)12(8)15)9-6-4-5-7-10(9)16-3/h2*4-8H,1-3H3
InChIKeyNPMSNGXILVUWFB-UHFFFAOYSA-N
MW468.65 g/mol
LogP4.44
Rot. Bonds4

About 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one

2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one (PubChem CID 118541968) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one
PubChem CID118541968
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one
SMILESCSc1ccccc1C1=NN(C)C(=O)C1C.CSc1ccccc1C1=NN(C)C(=O)C1C
InChIInChI=1S/2C12H14N2OS/c2*1-8-11(13-14(2)12(8)15)9-6-4-5-7-10(9)16-3/h2*4-8H,1-3H3
InChIKeyNPMSNGXILVUWFB-UHFFFAOYSA-N
XLogP4.44
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Benzyl-2-(2,2-dimethylthian-4-yl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 13446024
4-benzyl-2-methyl-5-phenyl-4H-pyrazol-3-one
CID 164626818
9-fluoro-2-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one
CID 14098686
2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one
CID 118538075
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one
CID 118538322
CID 118542016
CID 118542016
2-Hexyl-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
CID 20031955
2-Butyl-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
CID 20031962
2-Benzyl-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
CID 20031969
2-(2-Phenylethyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
CID 20031988
2-butyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one
CID 20035539
2-octyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one
CID 20035541

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one (CID 118541968) is 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one is CSc1ccccc1C1=NN(C)C(=O)C1C.CSc1ccccc1C1=NN(C)C(=O)C1C.
What is the InChIKey of 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one?
The InChIKey is NPMSNGXILVUWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2OS/c2*1-8-11(13-14(2)12(8)15)9-6-4-5-7-10(9)16-3/h2*4-8H,1-3H3.
What are the key properties of 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one?
2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one has a molecular weight of 468.65 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 118541968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).