5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one

C13H16N2OS — CID 118538449

IUPAC5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C(C)C)[nH]2)cc1
InChIInChI=1S/C13H16N2OS/c1-9(2)15-13(16)8-12(14-15)10-4-6-11(17-3)7-5-10/h4-9,14H,1-3H3
InChIKeyMNNORBKLZKSCOK-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.15
Rot. Bonds3

About 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one

5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 118538449) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID118538449
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C(C)C)[nH]2)cc1
InChIInChI=1S/C13H16N2OS/c1-9(2)15-13(16)8-12(14-15)10-4-6-11(17-3)7-5-10/h4-9,14H,1-3H3
InChIKeyMNNORBKLZKSCOK-UHFFFAOYSA-N
XLogP3.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 1489523
2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
CID 2049502
2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10738415
1-isobutyl-3-phenyl-1H-pyrazol-5-ol
CID 66020859
3H-Pyrazol-3-one,1,2-dihydro-4-[[4-(methylthio)phenyl]methyl]-5-(trifluoromethyl)-
CID 21121683
2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118537998
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538213
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118538254
S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
CID 147081201
1-Hexyl-3-phenyl-5-pyrazolone
CID 91524078

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one (CID 118538449) is 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one is CSc1ccc(-c2cc(=O)n(C(C)C)[nH]2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is MNNORBKLZKSCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9(2)15-13(16)8-12(14-15)10-4-6-11(17-3)7-5-10/h4-9,14H,1-3H3.
What are the key properties of 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 248.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 118538449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).