ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate

C15H19N3O2S — CID 116630100

IUPACethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1cc(C)ccc1N
InChIInChI=1S/C15H19N3O2S/c1-4-20-15(19)11-8-17-18(3)13(11)9-21-14-7-10(2)5-6-12(14)16/h5-8H,4,9,16H2,1-3H3
InChIKeySGJXXZZIFAEQMD-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.78
Rot. Bonds5

About ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116630100) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
PubChem CID116630100
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Nameethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1cc(C)ccc1N
InChIInChI=1S/C15H19N3O2S/c1-4-20-15(19)11-8-17-18(3)13(11)9-21-14-7-10(2)5-6-12(14)16/h5-8H,4,9,16H2,1-3H3
InChIKeySGJXXZZIFAEQMD-UHFFFAOYSA-N
XLogP2.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
CID 107779086
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630115
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
CID 116630037
ethyl 5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630019
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
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 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate
CID 126497632
ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631343
ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631467

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate (CID 116630100) is ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CSc1cc(C)ccc1N.
What is the InChIKey of ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is SGJXXZZIFAEQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-20-15(19)11-8-17-18(3)13(11)9-21-14-7-10(2)5-6-12(14)16/h5-8H,4,9,16H2,1-3H3.
What are the key properties of ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116630100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).