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

C10H13N3O2 — CID 118532000

IUPACN-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C10H13N3O2/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9/h3-7H,1-2H3,(H,11,13)(H,12,14)/b4-3+/t7-/m0/s1
InChIKeyFZPIGLREURXNHJ-SDLBARTOSA-N
MW207.23 g/mol
LogP0.52
Rot. Bonds4

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

N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide (PubChem CID 118532000) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide
PubChem CID118532000
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC NameN-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C10H13N3O2/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9/h3-7H,1-2H3,(H,11,13)(H,12,14)/b4-3+/t7-/m0/s1
InChIKeyFZPIGLREURXNHJ-SDLBARTOSA-N
XLogP0.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.52
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 N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide (CID 118532000) is N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide is CC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1.
What is the InChIKey of N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
The InChIKey is FZPIGLREURXNHJ-SDLBARTOSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9/h3-7H,1-2H3,(H,11,13)(H,12,14)/b4-3+/t7-/m0/s1.
What are the key properties of N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide has a molecular weight of 207.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide is sourced from PubChem (CID 118532000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).