ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate

C38H34N4O6 — CID 44614839

IUPACethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C38H34N4O6/c1-4-47-37(45)27-15-19-30(20-16-27)39-35(43)33(36(44)40-31-21-17-28(18-22-31)38(46)48-5-2)23-29-24-42(32-9-7-6-8-10-32)41-34(29)26-13-11-25(3)12-14-26/h6-24H,4-5H2,1-3H3,(H,39,43)(H,40,44)
InChIKeyZINLSZGTDQCPGW-UHFFFAOYSA-N
MW642.71 g/mol
LogP6.86
Rot. Bonds11

About ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate

ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate (PubChem CID 44614839) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate
PubChem CID44614839
Molecular FormulaC38H34N4O6
Molecular Weight642.71 g/mol
Exact Mass642.25
IUPAC Nameethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C38H34N4O6/c1-4-47-37(45)27-15-19-30(20-16-27)39-35(43)33(36(44)40-31-21-17-28(18-22-31)38(46)48-5-2)23-29-24-42(32-9-7-6-8-10-32)41-34(29)26-13-11-25(3)12-14-26/h6-24H,4-5H2,1-3H3,(H,39,43)(H,40,44)
InChIKeyZINLSZGTDQCPGW-UHFFFAOYSA-N
XLogP6.86
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate
CID 4700511
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide
CID 45129244
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4700178
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2309823
ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2377231
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3269718
(Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 18806041
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2892447

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate (CID 44614839) is ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is ZINLSZGTDQCPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6/c1-4-47-37(45)27-15-19-30(20-16-27)39-35(43)33(36(44)40-31-21-17-28(18-22-31)38(46)48-5-2)23-29-24-42(32-9-7-6-8-10-32)41-34(29)26-13-11-25(3)12-14-26/h6-24H,4-5H2,1-3H3,(H,39,43)(H,40,44).
What are the key properties of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate?
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 642.71 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 44614839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).