ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate

C17H21N3O3S — CID 5253191

IUPACethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC(C)(C)C)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C17H21N3O3S/c1-5-23-16(22)12-13(18)20(19-14(12)24-17(2,3)4)15(21)11-9-7-6-8-10-11/h6-10H,5,18H2,1-4H3
InChIKeyKDZAWVOKDWEIDL-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.22
Rot. Bonds4

About ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate (PubChem CID 5253191) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate
PubChem CID5253191
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC(C)(C)C)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C17H21N3O3S/c1-5-23-16(22)12-13(18)20(19-14(12)24-17(2,3)4)15(21)11-9-7-6-8-10-11/h6-10H,5,18H2,1-4H3
InChIKeyKDZAWVOKDWEIDL-UHFFFAOYSA-N
XLogP3.22
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-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 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate (CID 5253191) is ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC(C)(C)C)nn(C(=O)c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate?
The InChIKey is KDZAWVOKDWEIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-5-23-16(22)12-13(18)20(19-14(12)24-17(2,3)4)15(21)11-9-7-6-8-10-11/h6-10H,5,18H2,1-4H3.
What are the key properties of ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzoyl-3-tert-butylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 5253191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).