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

C13H21N3O2 — CID 144964822

IUPACN-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane
SMILESCC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1.CCC
InChIInChI=1S/C10H13N3O2.C3H8/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9;1-3-2/h3-7H,1-2H3,(H,11,13)(H,12,14);3H2,1-2H3/b4-3+;/t7-;/m0./s1
InChIKeyMNFJMAHSDYSSBO-YDEQCVEPSA-N
MW251.33 g/mol
LogP1.93
Rot. Bonds4

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

N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane (PubChem CID 144964822) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane.

Molecular Properties

Compound NameN-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane
PubChem CID144964822
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane
SMILESCC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1.CCC
InChIInChI=1S/C10H13N3O2.C3H8/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9;1-3-2/h3-7H,1-2H3,(H,11,13)(H,12,14);3H2,1-2H3/b4-3+;/t7-;/m0./s1
InChIKeyMNFJMAHSDYSSBO-YDEQCVEPSA-N
XLogP1.93
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;propane?
The IUPAC name of N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane (CID 144964822) is N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane.
What is the SMILES notation for N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane?
The canonical SMILES for N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane is CC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1.CCC.
What is the InChIKey of N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane?
The InChIKey is MNFJMAHSDYSSBO-YDEQCVEPSA-N. The full InChI is InChI=1S/C10H13N3O2.C3H8/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9;1-3-2/h3-7H,1-2H3,(H,11,13)(H,12,14);3H2,1-2H3/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;propane?
N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide;propane has a molecular weight of 251.33 g/mol, XLogP of 1.93, 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;propane is sourced from PubChem (CID 144964822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).