[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

C26H24N4O4 — CID 16617730

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1c(NC(=O)C(C)OC(=O)/C=C/c2cccc3cccnc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H24N4O4/c1-17-23(26(33)30(29(17)3)21-12-5-4-6-13-21)28-25(32)18(2)34-22(31)15-14-20-10-7-9-19-11-8-16-27-24(19)20/h4-16,18H,1-3H3,(H,28,32)/b15-14+
InChIKeyUQPQSXRMRAGRAK-CCEZHUSRSA-N
MW456.50 g/mol
LogP3.62
Rot. Bonds6

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617730) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617730
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1c(NC(=O)C(C)OC(=O)/C=C/c2cccc3cccnc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H24N4O4/c1-17-23(26(33)30(29(17)3)21-12-5-4-6-13-21)28-25(32)18(2)34-22(31)15-14-20-10-7-9-19-11-8-16-27-24(19)20/h4-16,18H,1-3H3,(H,28,32)/b15-14+
InChIKeyUQPQSXRMRAGRAK-CCEZHUSRSA-N
XLogP3.62
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.62
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

[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
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42984457
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607806
[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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527123
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 4227897
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607812
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 41383956
(1-amino-1-oxopropan-2-yl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16608019
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609

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-quinolin-8-ylprop-2-enoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617730) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-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-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is Cc1c(NC(=O)C(C)OC(=O)/C=C/c2cccc3cccnc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is UQPQSXRMRAGRAK-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-17-23(26(33)30(29(17)3)21-12-5-4-6-13-21)28-25(32)18(2)34-22(31)15-14-20-10-7-9-19-11-8-16-27-24(19)20/h4-16,18H,1-3H3,(H,28,32)/b15-14+.
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 456.50 g/mol, XLogP of 3.62, 6 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-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).