methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate

C13H14N2O3S — CID 18177273

IUPACmethyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(SC)nn1-c1ccc(OC)cc1
InChIInChI=1S/C13H14N2O3S/c1-17-10-6-4-9(5-7-10)15-11(13(16)18-2)8-12(14-15)19-3/h4-8H,1-3H3
InChIKeyKXWANOMAOZCOAO-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.39
Rot. Bonds4

About methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate

methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate (PubChem CID 18177273) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate
PubChem CID18177273
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(SC)nn1-c1ccc(OC)cc1
InChIInChI=1S/C13H14N2O3S/c1-17-10-6-4-9(5-7-10)15-11(13(16)18-2)8-12(14-15)19-3/h4-8H,1-3H3
InChIKeyKXWANOMAOZCOAO-UHFFFAOYSA-N
XLogP2.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone
CID 90337842
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
3-amino-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 83864095
methyl 5-tert-butyl-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 63173430
methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
CID 11163130
ethyl 1-(4-methoxyphenyl)-3-methylsulfonylpyrazole-5-carboxylate
CID 22318530
dimethyl 1-(4-methoxyphenyl)pyrrole-2,4-dicarboxylate
CID 102205487
3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 18177264
methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
CID 131954973
1-(4-methoxyphenyl)-5-methylsulfanylpyrazol-3-amine
CID 83872098
methyl 3-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
CID 175820685
methyl 1-(4-methoxyphenyl)-6-oxo-4-pyridin-2-ylsulfanylpyridazine-3-carboxylate
CID 3775204

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate (CID 18177273) is methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate is COC(=O)c1cc(SC)nn1-c1ccc(OC)cc1.
What is the InChIKey of methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate?
The InChIKey is KXWANOMAOZCOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-10-6-4-9(5-7-10)15-11(13(16)18-2)8-12(14-15)19-3/h4-8H,1-3H3.
What are the key properties of methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate?
methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate is sourced from PubChem (CID 18177273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).