3-oxo-N-(1-phenylpyrazol-3-yl)butanamide

C13H13N3O2 — CID 778688

IUPAC3-oxo-N-(1-phenylpyrazol-3-yl)butanamide
SMILESCC(=O)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C13H13N3O2/c1-10(17)9-13(18)14-12-7-8-16(15-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15,18)
InChIKeyXSOQZJVFLBHDNX-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.79
Rot. Bonds4

About 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide

3-oxo-N-(1-phenylpyrazol-3-yl)butanamide (PubChem CID 778688) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(1-phenylpyrazol-3-yl)butanamide
PubChem CID778688
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-oxo-N-(1-phenylpyrazol-3-yl)butanamide
SMILESCC(=O)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C13H13N3O2/c1-10(17)9-13(18)14-12-7-8-16(15-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15,18)
InChIKeyXSOQZJVFLBHDNX-UHFFFAOYSA-N
XLogP1.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-phenylpyrazol-3-yl)butanamide?
The IUPAC name of 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide (CID 778688) is 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide?
The canonical SMILES for 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide is CC(=O)CC(=O)Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide?
The InChIKey is XSOQZJVFLBHDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-10(17)9-13(18)14-12-7-8-16(15-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15,18).
What are the key properties of 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide?
3-oxo-N-(1-phenylpyrazol-3-yl)butanamide has a molecular weight of 243.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(1-phenylpyrazol-3-yl)butanamide is sourced from PubChem (CID 778688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).