3-oxo-N-(1H-pyrazol-5-yl)butanamide

C7H9N3O2 — CID 61394244

IUPAC3-oxo-N-(1H-pyrazol-5-yl)butanamide
SMILESCC(=O)CC(=O)Nc1ccn[nH]1
InChIInChI=1S/C7H9N3O2/c1-5(11)4-7(12)9-6-2-3-8-10-6/h2-3H,4H2,1H3,(H2,8,9,10,12)
InChIKeyLKNIDDXMYRUQMZ-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.33
Rot. Bonds3

About 3-oxo-N-(1H-pyrazol-5-yl)butanamide

3-oxo-N-(1H-pyrazol-5-yl)butanamide (PubChem CID 61394244) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-oxo-N-(1H-pyrazol-5-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(1H-pyrazol-5-yl)butanamide
PubChem CID61394244
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name3-oxo-N-(1H-pyrazol-5-yl)butanamide
SMILESCC(=O)CC(=O)Nc1ccn[nH]1
InChIInChI=1S/C7H9N3O2/c1-5(11)4-7(12)9-6-2-3-8-10-6/h2-3H,4H2,1H3,(H2,8,9,10,12)
InChIKeyLKNIDDXMYRUQMZ-UHFFFAOYSA-N
XLogP0.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.33
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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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(1H-pyrazol-5-yl)butanamide?
The IUPAC name of 3-oxo-N-(1H-pyrazol-5-yl)butanamide (CID 61394244) is 3-oxo-N-(1H-pyrazol-5-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(1H-pyrazol-5-yl)butanamide?
The canonical SMILES for 3-oxo-N-(1H-pyrazol-5-yl)butanamide is CC(=O)CC(=O)Nc1ccn[nH]1.
What is the InChIKey of 3-oxo-N-(1H-pyrazol-5-yl)butanamide?
The InChIKey is LKNIDDXMYRUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-5(11)4-7(12)9-6-2-3-8-10-6/h2-3H,4H2,1H3,(H2,8,9,10,12).
What are the key properties of 3-oxo-N-(1H-pyrazol-5-yl)butanamide?
3-oxo-N-(1H-pyrazol-5-yl)butanamide has a molecular weight of 167.17 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(1H-pyrazol-5-yl)butanamide is sourced from PubChem (CID 61394244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).