2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one

C14H18N2OS — CID 118538242

IUPAC2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCc1c(-c2ccc(SC(C)C)cc2)[nH]n(C)c1=O
InChIInChI=1S/C14H18N2OS/c1-9(2)18-12-7-5-11(6-8-12)13-10(3)14(17)16(4)15-13/h5-9,15H,1-4H3
InChIKeyIDDZEQJIFIQATD-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.19
Rot. Bonds3

About 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one

2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one (PubChem CID 118538242) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one
PubChem CID118538242
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCc1c(-c2ccc(SC(C)C)cc2)[nH]n(C)c1=O
InChIInChI=1S/C14H18N2OS/c1-9(2)18-12-7-5-11(6-8-12)13-10(3)14(17)16(4)15-13/h5-9,15H,1-4H3
InChIKeyIDDZEQJIFIQATD-UHFFFAOYSA-N
XLogP3.19
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-Methylphenyl)thio]methyl]-1,4-dihydropyrazol-5-one
CID 4746789
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
1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
2,4-dihydro-1H-thiochromeno[4,3-c]pyrazol-3-one
CID 44380408
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10518445
2-(2,2,2-Trifluoroethyl)-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380229
2-Methyl-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380445
3H-Pyrazol-3-one, 1,2-dihydro-2,4-dimethyl-5-phenyl-
CID 10899399
4-(2-Aminoethyl)-5-(2-(methylthio)phenyl)-1H-pyrazol-3(2H)-one
CID 17389920
3H-Pyrazol-3-one,1,2-dihydro-4-[[4-(methylthio)phenyl]methyl]-5-(trifluoromethyl)-
CID 21121683
2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 19782079

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one (CID 118538242) is 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one is Cc1c(-c2ccc(SC(C)C)cc2)[nH]n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one?
The InChIKey is IDDZEQJIFIQATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9(2)18-12-7-5-11(6-8-12)13-10(3)14(17)16(4)15-13/h5-9,15H,1-4H3.
What are the key properties of 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one?
2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one has a molecular weight of 262.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 118538242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).