(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one

C16H12N4O2 — CID 22059256

IUPAC(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one
SMILESCn1cc(/C=C2\C(=O)NN=C2c2ccno2)c2ccccc21
InChIInChI=1S/C16H12N4O2/c1-20-9-10(11-4-2-3-5-13(11)20)8-12-15(18-19-16(12)21)14-6-7-17-22-14/h2-9H,1H3,(H,19,21)/b12-8-
InChIKeyIZFYEKSNZRJNCF-WQLSENKSSA-N
MW292.30 g/mol
LogP2.08
Rot. Bonds2

About (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one

(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one (PubChem CID 22059256) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one
PubChem CID22059256
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one
SMILESCn1cc(/C=C2\C(=O)NN=C2c2ccno2)c2ccccc21
InChIInChI=1S/C16H12N4O2/c1-20-9-10(11-4-2-3-5-13(11)20)8-12-15(18-19-16(12)21)14-6-7-17-22-14/h2-9H,1H3,(H,19,21)/b12-8-
InChIKeyIZFYEKSNZRJNCF-WQLSENKSSA-N
XLogP2.08
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one (CID 22059256) is (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one is Cn1cc(/C=C2\C(=O)NN=C2c2ccno2)c2ccccc21.
What is the InChIKey of (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one?
The InChIKey is IZFYEKSNZRJNCF-WQLSENKSSA-N. The full InChI is InChI=1S/C16H12N4O2/c1-20-9-10(11-4-2-3-5-13(11)20)8-12-15(18-19-16(12)21)14-6-7-17-22-14/h2-9H,1H3,(H,19,21)/b12-8-.
What are the key properties of (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one?
(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one has a molecular weight of 292.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 22059256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).