methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate

C14H16N2O3S — CID 129057239

IUPACmethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCOC(=O)Cn1[nH]c(-c2ccc(SC)cc2)c(C)c1=O
InChIInChI=1S/C14H16N2O3S/c1-9-13(10-4-6-11(20-3)7-5-10)15-16(14(9)18)8-12(17)19-2/h4-7,15H,8H2,1-3H3
InChIKeyQMOCLBXWONXJSN-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate

methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate (PubChem CID 129057239) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
PubChem CID129057239
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCOC(=O)Cn1[nH]c(-c2ccc(SC)cc2)c(C)c1=O
InChIInChI=1S/C14H16N2O3S/c1-9-13(10-4-6-11(20-3)7-5-10)15-16(14(9)18)8-12(17)19-2/h4-7,15H,8H2,1-3H3
InChIKeyQMOCLBXWONXJSN-UHFFFAOYSA-N
XLogP2.05
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 86063726
5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538010
5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
CID 118538032
2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538157
2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one
CID 118538242
4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 118538301
1,4-dimethyl-3-[4-(methylsulfanyl)phenyl]-1H-pyrazol-5-ol
CID 118538341
3-[4-(Methylsulfanyl)phenyl]-1-(propan-2-yl)-1H-pyrazol-5-ol
CID 118538449
4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 118541984
ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057116
2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
CID 129057157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate (CID 129057239) is methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate is COC(=O)Cn1[nH]c(-c2ccc(SC)cc2)c(C)c1=O.
What is the InChIKey of methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The InChIKey is QMOCLBXWONXJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-13(10-4-6-11(20-3)7-5-10)15-16(14(9)18)8-12(17)19-2/h4-7,15H,8H2,1-3H3.
What are the key properties of methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 129057239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).