[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate

C25H27N3O3 — CID 8675412

IUPAC[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1cn(Cc2ccc(C)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-3-15-26-23(29)18-31-24(30)14-13-22-17-28(16-20-11-9-19(2)10-12-20)27-25(22)21-7-5-4-6-8-21/h4-14,17H,3,15-16,18H2,1-2H3,(H,26,29)/b14-13+
InChIKeyKASILXQGGYRJAI-BUHFOSPRSA-N
MW417.51 g/mol
LogP3.99
Rot. Bonds9

About [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 8675412) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID8675412
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1cn(Cc2ccc(C)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-3-15-26-23(29)18-31-24(30)14-13-22-17-28(16-20-11-9-19(2)10-12-20)27-25(22)21-7-5-4-6-8-21/h4-14,17H,3,15-16,18H2,1-2H3,(H,26,29)/b14-13+
InChIKeyKASILXQGGYRJAI-BUHFOSPRSA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979865
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
CID 8913846
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857452
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate (CID 8675412) is [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate is CCCNC(=O)COC(=O)/C=C/c1cn(Cc2ccc(C)cc2)nc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is KASILXQGGYRJAI-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-15-26-23(29)18-31-24(30)14-13-22-17-28(16-20-11-9-19(2)10-12-20)27-25(22)21-7-5-4-6-8-21/h4-14,17H,3,15-16,18H2,1-2H3,(H,26,29)/b14-13+.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 417.51 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 8675412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).