(4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one

C20H17N3O — CID 6538476

IUPAC(4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C)c2ccccc12
InChIInChI=1S/C20H17N3O/c1-14-18(20(24)23(21-14)16-8-4-3-5-9-16)12-15-13-22(2)19-11-7-6-10-17(15)19/h3-13H,1-2H3/b18-12+
InChIKeyLDXSNVKQYCIAAK-LDADJPATSA-N
MW315.38 g/mol
LogP3.98
Rot. Bonds2

About (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 6538476) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID6538476
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name(4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C)c2ccccc12
InChIInChI=1S/C20H17N3O/c1-14-18(20(24)23(21-14)16-8-4-3-5-9-16)12-15-13-22(2)19-11-7-6-10-17(15)19/h3-13H,1-2H3/b18-12+
InChIKeyLDXSNVKQYCIAAK-LDADJPATSA-N
XLogP3.98
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one (CID 6538476) is (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C)c2ccccc12.
What is the InChIKey of (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is LDXSNVKQYCIAAK-LDADJPATSA-N. The full InChI is InChI=1S/C20H17N3O/c1-14-18(20(24)23(21-14)16-8-4-3-5-9-16)12-15-13-22(2)19-11-7-6-10-17(15)19/h3-13H,1-2H3/b18-12+.
What are the key properties of (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 315.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6538476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).