ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate

C20H19N3O3S — CID 71608206

IUPACethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2ccccc2)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-3-26-20(25)16-17(21-18(24)14-10-6-4-7-11-14)23(22-19(16)27-2)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3,(H,21,24)
InChIKeyZUXBBMFZVVJYMR-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.02
Rot. Bonds6

About ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate

ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate (PubChem CID 71608206) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
PubChem CID71608206
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2ccccc2)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-3-26-20(25)16-17(21-18(24)14-10-6-4-7-11-14)23(22-19(16)27-2)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3,(H,21,24)
InChIKeyZUXBBMFZVVJYMR-UHFFFAOYSA-N
XLogP4.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-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-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate (CID 71608206) is ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2ccccc2)c1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is ZUXBBMFZVVJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-26-20(25)16-17(21-18(24)14-10-6-4-7-11-14)23(22-19(16)27-2)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3,(H,21,24).
What are the key properties of ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 71608206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).