ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate

C15H17N3O3S — CID 5046862

IUPACethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)Cc2ccccc2)c1SC
InChIInChI=1S/C15H17N3O3S/c1-3-21-15(20)12-13(16)17-18(14(12)22-2)11(19)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H2,16,17)
InChIKeyMENLRUROUIYPQY-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.25
Rot. Bonds5

About ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate

ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate (PubChem CID 5046862) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
PubChem CID5046862
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Nameethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)Cc2ccccc2)c1SC
InChIInChI=1S/C15H17N3O3S/c1-3-21-15(20)12-13(16)17-18(14(12)22-2)11(19)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H2,16,17)
InChIKeyMENLRUROUIYPQY-UHFFFAOYSA-N
XLogP2.25
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate (CID 5046862) is ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C(=O)Cc2ccccc2)c1SC.
What is the InChIKey of ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The InChIKey is MENLRUROUIYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-21-15(20)12-13(16)17-18(14(12)22-2)11(19)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate is sourced from PubChem (CID 5046862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).