2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid

C11H16N2O4 — CID 103973244

IUPAC2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCCc1cc(CC(C(=O)O)C(=O)OC)n(C)n1
InChIInChI=1S/C11H16N2O4/c1-4-7-5-8(13(2)12-7)6-9(10(14)15)11(16)17-3/h5,9H,4,6H2,1-3H3,(H,14,15)
InChIKeyVXZUFKGIURQEJA-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.40
Rot. Bonds5

About 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid

2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 103973244) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid
PubChem CID103973244
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCCc1cc(CC(C(=O)O)C(=O)OC)n(C)n1
InChIInChI=1S/C11H16N2O4/c1-4-7-5-8(13(2)12-7)6-9(10(14)15)11(16)17-3/h5,9H,4,6H2,1-3H3,(H,14,15)
InChIKeyVXZUFKGIURQEJA-UHFFFAOYSA-N
XLogP0.40
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.40
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

(2S)-2-amino-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 96758713
1-(3-ethyl-1-methylpyrazol-5-yl)-3-methoxyhexan-2-amine
CID 116718430
1-(3-ethyl-1-methylpyrazol-5-yl)propan-2-ylhydrazine
CID 105201388
1,2-bis(3-ethyl-1-methylpyrazol-5-yl)ethylhydrazine
CID 105317064
2-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 79434391
3-(3-ethyl-1-methylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695853
methyl (2S)-2-(3,5-diethylpyrazol-1-yl)propanoate
CID 107427779
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(1-methoxycycloheptyl)ethanamine
CID 116769741
3-(3-ethyl-1-methylpyrazol-5-yl)-1-methoxy-1-phenylpropan-2-one
CID 116751403
2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid
CID 103974242
2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]oxyacetic acid
CID 66121113
1-(3-ethyl-1-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-amine
CID 115649859

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid (CID 103973244) is 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid is CCc1cc(CC(C(=O)O)C(=O)OC)n(C)n1.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is VXZUFKGIURQEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-7-5-8(13(2)12-7)6-9(10(14)15)11(16)17-3/h5,9H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid?
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 103973244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).