(4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one

C15H15N3O2 — CID 22059708

IUPAC(4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one
SMILESCCOC1=NNC(=O)/C1=C\c1cn(C)c2ccccc12
InChIInChI=1S/C15H15N3O2/c1-3-20-15-12(14(19)16-17-15)8-10-9-18(2)13-7-5-4-6-11(10)13/h4-9H,3H2,1-2H3,(H,16,19)/b12-8+
InChIKeyQYPUUDVZIZHKBY-XYOKQWHBSA-N
MW269.30 g/mol
LogP2.04
Rot. Bonds2

About (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one

(4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one (PubChem CID 22059708) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one
PubChem CID22059708
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one
SMILESCCOC1=NNC(=O)/C1=C\c1cn(C)c2ccccc12
InChIInChI=1S/C15H15N3O2/c1-3-20-15-12(14(19)16-17-15)8-10-9-18(2)13-7-5-4-6-11(10)13/h4-9H,3H2,1-2H3,(H,16,19)/b12-8+
InChIKeyQYPUUDVZIZHKBY-XYOKQWHBSA-N
XLogP2.04
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one?
The IUPAC name of (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one (CID 22059708) is (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one is CCOC1=NNC(=O)/C1=C\c1cn(C)c2ccccc12.
What is the InChIKey of (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one?
The InChIKey is QYPUUDVZIZHKBY-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-3-20-15-12(14(19)16-17-15)8-10-9-18(2)13-7-5-4-6-11(10)13/h4-9H,3H2,1-2H3,(H,16,19)/b12-8+.
What are the key properties of (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one?
(4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one has a molecular weight of 269.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 22059708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).