ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate

C33H30ClN5O2S — CID 11296317

IUPACethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(-c2ccccc2)c1N/C(=N/Cc1ccccc1Cl)Nc1ccccc1
InChIInChI=1S/C33H30ClN5O2S/c1-2-41-32(40)29-30(37-33(36-26-17-8-4-9-18-26)35-22-25-16-12-13-21-28(25)34)39(27-19-10-5-11-20-27)38-31(29)42-23-24-14-6-3-7-15-24/h3-21H,2,22-23H2,1H3,(H2,35,36,37)
InChIKeySSLOCPLUJRJJFO-UHFFFAOYSA-N
MW596.16 g/mol
LogP8.07
Rot. Bonds10

About ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 11296317) has the molecular formula C33H30ClN5O2S and a molecular weight of 596.16 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID11296317
Molecular FormulaC33H30ClN5O2S
Molecular Weight596.16 g/mol
Exact Mass595.18
IUPAC Nameethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(-c2ccccc2)c1N/C(=N/Cc1ccccc1Cl)Nc1ccccc1
InChIInChI=1S/C33H30ClN5O2S/c1-2-41-32(40)29-30(37-33(36-26-17-8-4-9-18-26)35-22-25-16-12-13-21-28(25)34)39(27-19-10-5-11-20-27)38-31(29)42-23-24-14-6-3-7-15-24/h3-21H,2,22-23H2,1H3,(H2,35,36,37)
InChIKeySSLOCPLUJRJJFO-UHFFFAOYSA-N
XLogP8.07
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.16
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-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 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate (CID 11296317) is ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccccc2)nn(-c2ccccc2)c1N/C(=N/Cc1ccccc1Cl)Nc1ccccc1.
What is the InChIKey of ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is SSLOCPLUJRJJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN5O2S/c1-2-41-32(40)29-30(37-33(36-26-17-8-4-9-18-26)35-22-25-16-12-13-21-28(25)34)39(27-19-10-5-11-20-27)38-31(29)42-23-24-14-6-3-7-15-24/h3-21H,2,22-23H2,1H3,(H2,35,36,37).
What are the key properties of ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 596.16 g/mol, XLogP of 8.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 11296317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).