3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid

C17H21N3O3 — CID 68508814

IUPAC3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
SMILESCCN(C(=O)C(Cc1cnn(CC)c1)C(=O)O)c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-3-19-12-13(11-18-19)10-15(17(22)23)16(21)20(4-2)14-8-6-5-7-9-14/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyKKXWUWOTMCJVNC-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.20
Rot. Bonds7

About 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid

3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid (PubChem CID 68508814) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
PubChem CID68508814
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
SMILESCCN(C(=O)C(Cc1cnn(CC)c1)C(=O)O)c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-3-19-12-13(11-18-19)10-15(17(22)23)16(21)20(4-2)14-8-6-5-7-9-14/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyKKXWUWOTMCJVNC-UHFFFAOYSA-N
XLogP2.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.20
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

ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
CID 68505814
3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid
CID 68507886
2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid
CID 62128174
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 62127557
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
2-(4-chlorophenyl)-3-(1-ethylpyrazol-4-yl)propanoic acid
CID 79440235
3-(1-ethylpyrazol-4-yl)-2-(3-methylphenyl)propanoic acid
CID 79436089
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
CID 90922776
1-(1-ethylpyrazol-4-yl)-3-phenylpentan-2-ol
CID 115780635
1-(1-ethylpyrazol-4-yl)-3-methyl-3-phenylbutan-2-ol
CID 63084667
1-(1-ethylpyrazol-4-yl)-3-phenylsulfanylpropan-2-ol
CID 65141783

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid (CID 68508814) is 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid is CCN(C(=O)C(Cc1cnn(CC)c1)C(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid?
The InChIKey is KKXWUWOTMCJVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-19-12-13(11-18-19)10-15(17(22)23)16(21)20(4-2)14-8-6-5-7-9-14/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,22,23).
What are the key properties of 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid?
3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 68508814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).