2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate

C15H19N3O3S — CID 44574361

IUPAC2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccccc2)c1N
InChIInChI=1S/C15H19N3O3S/c1-3-20-9-10-21-15(19)12-13(16)18(17-14(12)22-2)11-7-5-4-6-8-11/h4-8H,3,9-10,16H2,1-2H3
InChIKeyKRKQOFMJQSFSEN-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.37
Rot. Bonds7

About 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate

2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate (PubChem CID 44574361) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
PubChem CID44574361
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccccc2)c1N
InChIInChI=1S/C15H19N3O3S/c1-3-20-9-10-21-15(19)12-13(16)18(17-14(12)22-2)11-7-5-4-6-8-11/h4-8H,3,9-10,16H2,1-2H3
InChIKeyKRKQOFMJQSFSEN-UHFFFAOYSA-N
XLogP2.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate (CID 44574361) is 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(SC)nn(-c2ccccc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is KRKQOFMJQSFSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-20-9-10-21-15(19)12-13(16)18(17-14(12)22-2)11-7-5-4-6-8-11/h4-8H,3,9-10,16H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 44574361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).