ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate

C24H26N4O4 — CID 3075177

IUPACethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H26N4O4/c1-5-32-24(31)20(22(29)26-18-13-11-16(2)12-14-18)15-25-21-17(3)27(4)28(23(21)30)19-9-7-6-8-10-19/h6-15,25H,5H2,1-4H3,(H,26,29)/b20-15+
InChIKeyZWEZNELOHAUUDS-HMMYKYKNSA-N
MW434.50 g/mol
LogP3.29
Rot. Bonds7

About ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate

ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate (PubChem CID 3075177) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
PubChem CID3075177
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Nameethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H26N4O4/c1-5-32-24(31)20(22(29)26-18-13-11-16(2)12-14-18)15-25-21-17(3)27(4)28(23(21)30)19-9-7-6-8-10-19/h6-15,25H,5H2,1-4H3,(H,26,29)/b20-15+
InChIKeyZWEZNELOHAUUDS-HMMYKYKNSA-N
XLogP3.29
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate (CID 3075177) is ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate is CCOC(=O)/C(=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The InChIKey is ZWEZNELOHAUUDS-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-5-32-24(31)20(22(29)26-18-13-11-16(2)12-14-18)15-25-21-17(3)27(4)28(23(21)30)19-9-7-6-8-10-19/h6-15,25H,5H2,1-4H3,(H,26,29)/b20-15+.
What are the key properties of ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate has a molecular weight of 434.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate is sourced from PubChem (CID 3075177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).