N-(1-methylpyrazol-3-yl)-3-oxobutanamide

C8H11N3O2 — CID 13165835

IUPACN-(1-methylpyrazol-3-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccn(C)n1
InChIInChI=1S/C8H11N3O2/c1-6(12)5-8(13)9-7-3-4-11(2)10-7/h3-4H,5H2,1-2H3,(H,9,10,13)
InChIKeyURKXLABTIUTMFD-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.34
Rot. Bonds3

About N-(1-methylpyrazol-3-yl)-3-oxobutanamide

N-(1-methylpyrazol-3-yl)-3-oxobutanamide (PubChem CID 13165835) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-3-oxobutanamide
PubChem CID13165835
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC NameN-(1-methylpyrazol-3-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccn(C)n1
InChIInChI=1S/C8H11N3O2/c1-6(12)5-8(13)9-7-3-4-11(2)10-7/h3-4H,5H2,1-2H3,(H,9,10,13)
InChIKeyURKXLABTIUTMFD-UHFFFAOYSA-N
XLogP0.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.34
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 N-(1-methylpyrazol-3-yl)-3-oxobutanamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-3-oxobutanamide (CID 13165835) is N-(1-methylpyrazol-3-yl)-3-oxobutanamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-3-oxobutanamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccn(C)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-3-oxobutanamide?
The InChIKey is URKXLABTIUTMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-6(12)5-8(13)9-7-3-4-11(2)10-7/h3-4H,5H2,1-2H3,(H,9,10,13).
What are the key properties of N-(1-methylpyrazol-3-yl)-3-oxobutanamide?
N-(1-methylpyrazol-3-yl)-3-oxobutanamide has a molecular weight of 181.19 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-3-oxobutanamide is sourced from PubChem (CID 13165835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).