3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid

C7H9N3O3 — CID 62232296

IUPAC3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid
SMILESO=C(O)CC(=O)NCc1ccn[nH]1
InChIInChI=1S/C7H9N3O3/c11-6(3-7(12)13)8-4-5-1-2-9-10-5/h1-2H,3-4H2,(H,8,11)(H,9,10)(H,12,13)
InChIKeyCCAXGYPURVJBPR-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.50
Rot. Bonds4

About 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid

3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid (PubChem CID 62232296) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid
PubChem CID62232296
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid
SMILESO=C(O)CC(=O)NCc1ccn[nH]1
InChIInChI=1S/C7H9N3O3/c11-6(3-7(12)13)8-4-5-1-2-9-10-5/h1-2H,3-4H2,(H,8,11)(H,9,10)(H,12,13)
InChIKeyCCAXGYPURVJBPR-UHFFFAOYSA-N
XLogP-0.50
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid
CID 61286078
2-cyano-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 131084161
4-amino-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61285698
5-chloro-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 61285695
2-(4-chlorophenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 47285808
2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid
CID 61285483
2-cyclobutyl-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 103706823
2-(2-methoxyethoxy)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 61284127
3-methyl-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 114875503
2,2-difluoro-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 103514034
2-(2-phenylethylsulfanyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 60975429
2-(2,6-difluorophenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 71683363

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid (CID 62232296) is 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid is O=C(O)CC(=O)NCc1ccn[nH]1.
What is the InChIKey of 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid?
The InChIKey is CCAXGYPURVJBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c11-6(3-7(12)13)8-4-5-1-2-9-10-5/h1-2H,3-4H2,(H,8,11)(H,9,10)(H,12,13).
What are the key properties of 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid?
3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid has a molecular weight of 183.17 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid is sourced from PubChem (CID 62232296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).