2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid

C12H17N3O3 — CID 114897652

IUPAC2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C12H17N3O3/c1-8(12(17)18)11(16)15-6-2-3-9(7-15)10-4-5-13-14-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)(H,17,18)
InChIKeySOEVFULFVFKKEL-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.84
Rot. Bonds3

About 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid

2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid (PubChem CID 114897652) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid
PubChem CID114897652
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C12H17N3O3/c1-8(12(17)18)11(16)15-6-2-3-9(7-15)10-4-5-13-14-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)(H,17,18)
InChIKeySOEVFULFVFKKEL-UHFFFAOYSA-N
XLogP0.84
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
CID 79012541
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
6-amino-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]heptan-1-one
CID 65292377
2-(aminomethyl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
CID 65227203
3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
cyclopent-3-en-1-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775037
(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271226
2-(1-propan-2-ylpyrazol-3-yl)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95780445
(2-methylpyrazol-3-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid (CID 114897652) is 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid is CC(C(=O)O)C(=O)N1CCCC(c2ccn[nH]2)C1.
What is the InChIKey of 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid?
The InChIKey is SOEVFULFVFKKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(12(17)18)11(16)15-6-2-3-9(7-15)10-4-5-13-14-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid?
2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 114897652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).