3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid

C20H25N3O3 — CID 68507886

IUPAC3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid
SMILESCCN(CC)C(=O)C(Cc1cnn(CC=Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25N3O3/c1-3-22(4-2)19(24)18(20(25)26)13-17-14-21-23(15-17)12-8-11-16-9-6-5-7-10-16/h5-11,14-15,18H,3-4,12-13H2,1-2H3,(H,25,26)
InChIKeyUUTUUKJBYAAGHP-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.71
Rot. Bonds9

About 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid

3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid (PubChem CID 68507886) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid
PubChem CID68507886
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid
SMILESCCN(CC)C(=O)C(Cc1cnn(CC=Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25N3O3/c1-3-22(4-2)19(24)18(20(25)26)13-17-14-21-23(15-17)12-8-11-16-9-6-5-7-10-16/h5-11,14-15,18H,3-4,12-13H2,1-2H3,(H,25,26)
InChIKeyUUTUUKJBYAAGHP-UHFFFAOYSA-N
XLogP2.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
CID 68513135
3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
CID 68508814
N-methyl-1-[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methanamine
CID 155896567
2-[1-(3-phenylprop-2-enyl)pyrazol-4-yl]ethanamine
CID 178184391
(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
CID 157139624
(2R)-2-amino-N-ethyl-3-phenyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 50984163
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 68506287
N,N-diethyl-4-phenylbut-3-enamide
CID 71333088
1-cyclopropyl-3-[(1-ethylpyrazol-4-yl)methyl]-1-[(E)-3-phenylprop-2-enyl]urea
CID 119071445
N-ethyl-2-methyl-N-[(Z)-3-phenylprop-2-enyl]butanamide
CID 122692160
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122240505

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid?
The IUPAC name of 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid (CID 68507886) is 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid.
What is the SMILES notation for 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid?
The canonical SMILES for 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid is CCN(CC)C(=O)C(Cc1cnn(CC=Cc2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid?
The InChIKey is UUTUUKJBYAAGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-22(4-2)19(24)18(20(25)26)13-17-14-21-23(15-17)12-8-11-16-9-6-5-7-10-16/h5-11,14-15,18H,3-4,12-13H2,1-2H3,(H,25,26).
What are the key properties of 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid?
3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid is sourced from PubChem (CID 68507886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).