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

C12H19N3O2 — CID 144964639

IUPACethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide
SMILESCC.CC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C10H13N3O2.C2H6/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9;1-2/h3-7H,1-2H3,(H,11,13)(H,12,14);1-2H3/b4-3+;/t7-;/m0./s1
InChIKeyQHIGMJIRHBRLTN-YDEQCVEPSA-N
MW237.30 g/mol
LogP1.54
Rot. Bonds4

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

ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide (PubChem CID 144964639) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide.

Molecular Properties

Compound Nameethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide
PubChem CID144964639
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide
SMILESCC.CC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C10H13N3O2.C2H6/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9;1-2/h3-7H,1-2H3,(H,11,13)(H,12,14);1-2H3/b4-3+;/t7-;/m0./s1
InChIKeyQHIGMJIRHBRLTN-YDEQCVEPSA-N
XLogP1.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
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 ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
The IUPAC name of ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide (CID 144964639) is ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide.
What is the SMILES notation for ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
The canonical SMILES for ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide is CC.CC(=O)N[C@@H](C)C(=O)/C=C/c1ccn[nH]1.
What is the InChIKey of ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
The InChIKey is QHIGMJIRHBRLTN-YDEQCVEPSA-N. The full InChI is InChI=1S/C10H13N3O2.C2H6/c1-7(12-8(2)14)10(15)4-3-9-5-6-11-13-9;1-2/h3-7H,1-2H3,(H,11,13)(H,12,14);1-2H3/b4-3+;/t7-;/m0./s1.
What are the key properties of ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide?
ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide has a molecular weight of 237.30 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 ethane;N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]acetamide is sourced from PubChem (CID 144964639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).