ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate

C37H35Cl2N3O5S — CID 59293949

IUPACethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate
SMILESCCOC(=O)/C=C\COC1(c2ccccc2)CN(/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2c(C)cc(C)cc2C)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C37H35Cl2N3O5S/c1-5-46-33(43)12-9-21-47-37(29-10-7-6-8-11-29)24-42(40-35(37)28-13-15-30(38)16-14-28)36(34-26(3)22-25(2)23-27(34)4)41-48(44,45)32-19-17-31(39)18-20-32/h6-20,22-23H,5,21,24H2,1-4H3/b12-9-,41-36+
InChIKeyHFHWISRLRPWUST-QDOODJDHSA-N
MW704.68 g/mol
LogP7.81
Rot. Bonds10

About ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate

ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate (PubChem CID 59293949) has the molecular formula C37H35Cl2N3O5S and a molecular weight of 704.68 g/mol. Its IUPAC name is ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate
PubChem CID59293949
Molecular FormulaC37H35Cl2N3O5S
Molecular Weight704.68 g/mol
Exact Mass703.17
IUPAC Nameethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate
SMILESCCOC(=O)/C=C\COC1(c2ccccc2)CN(/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2c(C)cc(C)cc2C)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C37H35Cl2N3O5S/c1-5-46-33(43)12-9-21-47-37(29-10-7-6-8-11-29)24-42(40-35(37)28-13-15-30(38)16-14-28)36(34-26(3)22-25(2)23-27(34)4)41-48(44,45)32-19-17-31(39)18-20-32/h6-20,22-23H,5,21,24H2,1-4H3/b12-9-,41-36+
InChIKeyHFHWISRLRPWUST-QDOODJDHSA-N
XLogP7.81
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate?
The IUPAC name of ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate (CID 59293949) is ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate is CCOC(=O)/C=C\COC1(c2ccccc2)CN(/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2c(C)cc(C)cc2C)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate?
The InChIKey is HFHWISRLRPWUST-QDOODJDHSA-N. The full InChI is InChI=1S/C37H35Cl2N3O5S/c1-5-46-33(43)12-9-21-47-37(29-10-7-6-8-11-29)24-42(40-35(37)28-13-15-30(38)16-14-28)36(34-26(3)22-25(2)23-27(34)4)41-48(44,45)32-19-17-31(39)18-20-32/h6-20,22-23H,5,21,24H2,1-4H3/b12-9-,41-36+.
What are the key properties of ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate?
ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate has a molecular weight of 704.68 g/mol, XLogP of 7.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate is sourced from PubChem (CID 59293949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).