(E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide

C19H22N4O2 — CID 135271297

IUPAC(E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide
SMILESC=CC(=O)N1CC(/C(C)=C/C(=C)C(=O)NC(=C)c2cn[nH]c2C=C)C1
InChIInChI=1S/C19H22N4O2/c1-6-17-16(9-20-22-17)14(5)21-19(25)13(4)8-12(3)15-10-23(11-15)18(24)7-2/h6-9,15H,1-2,4-5,10-11H2,3H3,(H,20,22)(H,21,25)/b12-8+
InChIKeyAFTSENAPWRYPFR-XYOKQWHBSA-N
MW338.41 g/mol
LogP2.29
Rot. Bonds7

About (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide

(E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide (PubChem CID 135271297) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide.

Molecular Properties

Compound Name(E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide
PubChem CID135271297
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide
SMILESC=CC(=O)N1CC(/C(C)=C/C(=C)C(=O)NC(=C)c2cn[nH]c2C=C)C1
InChIInChI=1S/C19H22N4O2/c1-6-17-16(9-20-22-17)14(5)21-19(25)13(4)8-12(3)15-10-23(11-15)18(24)7-2/h6-9,15H,1-2,4-5,10-11H2,3H3,(H,20,22)(H,21,25)/b12-8+
InChIKeyAFTSENAPWRYPFR-XYOKQWHBSA-N
XLogP2.29
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide?
The IUPAC name of (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide (CID 135271297) is (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide.
What is the SMILES notation for (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide?
The canonical SMILES for (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide is C=CC(=O)N1CC(/C(C)=C/C(=C)C(=O)NC(=C)c2cn[nH]c2C=C)C1.
What is the InChIKey of (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide?
The InChIKey is AFTSENAPWRYPFR-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-6-17-16(9-20-22-17)14(5)21-19(25)13(4)8-12(3)15-10-23(11-15)18(24)7-2/h6-9,15H,1-2,4-5,10-11H2,3H3,(H,20,22)(H,21,25)/b12-8+.
What are the key properties of (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide?
(E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide has a molecular weight of 338.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide is sourced from PubChem (CID 135271297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).