(E)-2-(1H-pyrazol-4-yl)hex-2-enamide

C9H13N3O — CID 67977705

IUPAC(E)-2-(1H-pyrazol-4-yl)hex-2-enamide
SMILESCCC/C=C(/C(N)=O)c1cn[nH]c1
InChIInChI=1S/C9H13N3O/c1-2-3-4-8(9(10)13)7-5-11-12-6-7/h4-6H,2-3H2,1H3,(H2,10,13)(H,11,12)/b8-4+
InChIKeyKWZGSKRNCDXVJK-XBXARRHUSA-N
MW179.22 g/mol
LogP1.08
Rot. Bonds4

About (E)-2-(1H-pyrazol-4-yl)hex-2-enamide

(E)-2-(1H-pyrazol-4-yl)hex-2-enamide (PubChem CID 67977705) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is (E)-2-(1H-pyrazol-4-yl)hex-2-enamide.

Molecular Properties

Compound Name(E)-2-(1H-pyrazol-4-yl)hex-2-enamide
PubChem CID67977705
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name(E)-2-(1H-pyrazol-4-yl)hex-2-enamide
SMILESCCC/C=C(/C(N)=O)c1cn[nH]c1
InChIInChI=1S/C9H13N3O/c1-2-3-4-8(9(10)13)7-5-11-12-6-7/h4-6H,2-3H2,1H3,(H2,10,13)(H,11,12)/b8-4+
InChIKeyKWZGSKRNCDXVJK-XBXARRHUSA-N
XLogP1.08
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-pyrazol-4-yl)hex-2-enamide
CID 77391001
2-(1H-pyrazol-4-yl)prop-2-enamide
CID 90190695
3-(1H-pyrazol-4-yl)prop-2-enamide
CID 90190696
4-(1H-pyrazol-4-yl)-1H-pyridin-2-one
CID 91493276
(E)-3-propan-2-yl-4-(1H-pyrazol-4-yl)pent-3-en-2-one
CID 124023827
5-(1H-pyrazol-4-yl)-1H-pyridin-2-one
CID 129972237
1-methyl-3-(1H-pyrazol-4-yl)pyridin-2-one
CID 131205532
4-(1H-pyrazol-4-yl)pyrazol-3-one
CID 136351426
(2Z)-2-ethenyl-3-(1H-pyrazol-4-yl)penta-2,4-dienal
CID 144196459
(E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide
CID 144862919
5-(1H-pyrazol-4-yl)-1H-pyridazin-6-one
CID 154416105
6-imino-3-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-one
CID 156081391

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-pyrazol-4-yl)hex-2-enamide?
The IUPAC name of (E)-2-(1H-pyrazol-4-yl)hex-2-enamide (CID 67977705) is (E)-2-(1H-pyrazol-4-yl)hex-2-enamide.
What is the SMILES notation for (E)-2-(1H-pyrazol-4-yl)hex-2-enamide?
The canonical SMILES for (E)-2-(1H-pyrazol-4-yl)hex-2-enamide is CCC/C=C(/C(N)=O)c1cn[nH]c1.
What is the InChIKey of (E)-2-(1H-pyrazol-4-yl)hex-2-enamide?
The InChIKey is KWZGSKRNCDXVJK-XBXARRHUSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-3-4-8(9(10)13)7-5-11-12-6-7/h4-6H,2-3H2,1H3,(H2,10,13)(H,11,12)/b8-4+.
What are the key properties of (E)-2-(1H-pyrazol-4-yl)hex-2-enamide?
(E)-2-(1H-pyrazol-4-yl)hex-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-pyrazol-4-yl)hex-2-enamide is sourced from PubChem (CID 67977705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).