ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate

C16H20N2O2S — CID 116630037

IUPACethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSCc1cccc(C)c1
InChIInChI=1S/C16H20N2O2S/c1-4-20-16(19)14-9-17-18(3)15(14)11-21-10-13-7-5-6-12(2)8-13/h5-9H,4,10-11H2,1-3H3
InChIKeyUJAFYYDDUBULST-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.34
Rot. Bonds6

About ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate (PubChem CID 116630037) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
PubChem CID116630037
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSCc1cccc(C)c1
InChIInChI=1S/C16H20N2O2S/c1-4-20-16(19)14-9-17-18(3)15(14)11-21-10-13-7-5-6-12(2)8-13/h5-9H,4,10-11H2,1-3H3
InChIKeyUJAFYYDDUBULST-UHFFFAOYSA-N
XLogP3.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
CID 107779086
ethyl 5-cyclopropyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63274986
ethyl 5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630019
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 107655048
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 134037048
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate (CID 116630037) is ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CSCc1cccc(C)c1.
What is the InChIKey of ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate?
The InChIKey is UJAFYYDDUBULST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-20-16(19)14-9-17-18(3)15(14)11-21-10-13-7-5-6-12(2)8-13/h5-9H,4,10-11H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116630037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).