[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate

C19H22N4O4 — CID 98572561

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C19H22N4O4/c1-13(2)23-17(9-10-20-23)22-18(25)12-27-19(26)16(21-14(3)24)11-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,25)/b16-11+
InChIKeyJHGZSRVYLZMRPB-LFIBNONCSA-N
MW370.41 g/mol
LogP2.12
Rot. Bonds7

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 98572561) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate
PubChem CID98572561
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C19H22N4O4/c1-13(2)23-17(9-10-20-23)22-18(25)12-27-19(26)16(21-14(3)24)11-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,25)/b16-11+
InChIKeyJHGZSRVYLZMRPB-LFIBNONCSA-N
XLogP2.12
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610338
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555043
[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610224
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555018
[2-(3-methoxyanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610170
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554976
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284695
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284877
2-(4-phenoxyphenoxy)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30187265
[(E)-3-phenylprop-2-enyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 98572547

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate (CID 98572561) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccnn1C(C)C.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is JHGZSRVYLZMRPB-LFIBNONCSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-13(2)23-17(9-10-20-23)22-18(25)12-27-19(26)16(21-14(3)24)11-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,25)/b16-11+.
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 370.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 98572561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).