[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C25H27N3O5 — CID 42984457

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H27N3O5/c1-5-32-21-14-11-19(12-15-21)13-16-22(29)33-18(3)24(30)26-23-17(2)27(4)28(25(23)31)20-9-7-6-8-10-20/h6-16,18H,5H2,1-4H3,(H,26,30)/b16-13+
InChIKeyJEYPJZDNFRKCRY-DTQAZKPQSA-N
MW449.51 g/mol
LogP3.47
Rot. Bonds8

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 42984457) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID42984457
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H27N3O5/c1-5-32-21-14-11-19(12-15-21)13-16-22(29)33-18(3)24(30)26-23-17(2)27(4)28(25(23)31)20-9-7-6-8-10-20/h6-16,18H,5H2,1-4H3,(H,26,30)/b16-13+
InChIKeyJEYPJZDNFRKCRY-DTQAZKPQSA-N
XLogP3.47
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 16527123
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
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[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
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CID 7227503
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6115356
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
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[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 4668868
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Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 42984457) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is JEYPJZDNFRKCRY-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-5-32-21-14-11-19(12-15-21)13-16-22(29)33-18(3)24(30)26-23-17(2)27(4)28(25(23)31)20-9-7-6-8-10-20/h6-16,18H,5H2,1-4H3,(H,26,30)/b16-13+.
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 449.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42984457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).