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

C12H17N3O2 — CID 126732379

IUPAC2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
SMILESCC(C)C(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C12H17N3O2/c1-8(2)12(17)14-9(3)11(16)5-4-10-6-7-13-15-10/h4-9H,1-3H3,(H,13,15)(H,14,17)/b5-4+/t9-/m0/s1
InChIKeyFXSNVIQIDIFHSH-MOVJSRMASA-N
MW235.29 g/mol
LogP1.15
Rot. Bonds5

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

2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide (PubChem CID 126732379) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
PubChem CID126732379
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
SMILESCC(C)C(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C12H17N3O2/c1-8(2)12(17)14-9(3)11(16)5-4-10-6-7-13-15-10/h4-9H,1-3H3,(H,13,15)(H,14,17)/b5-4+/t9-/m0/s1
InChIKeyFXSNVIQIDIFHSH-MOVJSRMASA-N
XLogP1.15
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.15
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-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide (CID 126732379) is 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide is CC(C)C(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1.
What is the InChIKey of 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
The InChIKey is FXSNVIQIDIFHSH-MOVJSRMASA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)12(17)14-9(3)11(16)5-4-10-6-7-13-15-10/h4-9H,1-3H3,(H,13,15)(H,14,17)/b5-4+/t9-/m0/s1.
What are the key properties of 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide?
2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide has a molecular weight of 235.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide is sourced from PubChem (CID 126732379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).