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

C15H18N2O3S — CID 129057221

IUPACethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(-c2ccc(SC)cc2)c(C)c1=O
InChIInChI=1S/C15H18N2O3S/c1-4-20-13(18)9-17-15(19)10(2)14(16-17)11-5-7-12(21-3)8-6-11/h5-8,16H,4,9H2,1-3H3
InChIKeyHGEPCAYSOMFUGQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.44
Rot. Bonds5

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

ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate (PubChem CID 129057221) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
PubChem CID129057221
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(-c2ccc(SC)cc2)c(C)c1=O
InChIInChI=1S/C15H18N2O3S/c1-4-20-13(18)9-17-15(19)10(2)14(16-17)11-5-7-12(21-3)8-6-11/h5-8,16H,4,9H2,1-3H3
InChIKeyHGEPCAYSOMFUGQ-UHFFFAOYSA-N
XLogP2.44
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Hydroxy-1-methyl-3-[4-(propan-2-ylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 118537972
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
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
tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057202
methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate (CID 129057221) is ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate is CCOC(=O)Cn1[nH]c(-c2ccc(SC)cc2)c(C)c1=O.
What is the InChIKey of ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The InChIKey is HGEPCAYSOMFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-20-13(18)9-17-15(19)10(2)14(16-17)11-5-7-12(21-3)8-6-11/h5-8,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate has a molecular weight of 306.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 129057221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).