2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide

C13H19N3O2 — CID 126731813

IUPAC2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C13H19N3O2/c1-9(15-12(18)13(2,3)4)11(17)6-5-10-7-8-14-16-10/h5-9H,1-4H3,(H,14,16)(H,15,18)/b6-5+/t9-/m0/s1
InChIKeyBYJRIEXOYICOIZ-CYNONHLPSA-N
MW249.31 g/mol
LogP1.54
Rot. Bonds4

About 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide

2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide (PubChem CID 126731813) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
PubChem CID126731813
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C13H19N3O2/c1-9(15-12(18)13(2,3)4)11(17)6-5-10-7-8-14-16-10/h5-9H,1-4H3,(H,14,16)(H,15,18)/b6-5+/t9-/m0/s1
InChIKeyBYJRIEXOYICOIZ-CYNONHLPSA-N
XLogP1.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide (CID 126731813) is 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide is C[C@H](NC(=O)C(C)(C)C)C(=O)/C=C/c1ccn[nH]1.
What is the InChIKey of 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
The InChIKey is BYJRIEXOYICOIZ-CYNONHLPSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(15-12(18)13(2,3)4)11(17)6-5-10-7-8-14-16-10/h5-9H,1-4H3,(H,14,16)(H,15,18)/b6-5+/t9-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide has a molecular weight of 249.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide is sourced from PubChem (CID 126731813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).