3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid

C12H18N2O4 — CID 103973541

IUPAC3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-18-12(17)10(11(15)16)7-9-5-6-14(13-9)8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,15,16)
InChIKeyFUQAKBSCXHFKII-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.27
Rot. Bonds6

About 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid

3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid (PubChem CID 103973541) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
PubChem CID103973541
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-18-12(17)10(11(15)16)7-9-5-6-14(13-9)8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,15,16)
InChIKeyFUQAKBSCXHFKII-UHFFFAOYSA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 64772577
2-amino-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64772542
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butanoic acid
CID 81009367
diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
CID 103972554
3-phenyl-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-amine
CID 104990126
1-(1-propan-2-ylpyrazol-3-yl)hexane-2,3-diol
CID 103454908
3-methoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 79617518
3-methyl-4-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64772656
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
ethyl (2S)-2-[methyl-(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoate
CID 96539757
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
CID 64771244
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79317861

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid (CID 103973541) is 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid is CCOC(=O)C(Cc1ccn(C(C)C)n1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
The InChIKey is FUQAKBSCXHFKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-18-12(17)10(11(15)16)7-9-5-6-14(13-9)8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid is sourced from PubChem (CID 103973541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).