(4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one

C19H16N4O — CID 164670213

IUPAC(4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2N)c2ccccc21
InChIInChI=1S/C19H16N4O/c1-22-12-13(15-9-5-6-10-17(15)22)11-16-18(20)21-23(19(16)24)14-7-3-2-4-8-14/h2-12H,1H3,(H2,20,21)/b16-11-
InChIKeyOMVOKGHXBJPXEA-WJDWOHSUSA-N
MW316.36 g/mol
LogP2.88
Rot. Bonds2

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

(4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 164670213) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID164670213
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name(4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2N)c2ccccc21
InChIInChI=1S/C19H16N4O/c1-22-12-13(15-9-5-6-10-17(15)22)11-16-18(20)21-23(19(16)24)14-7-3-2-4-8-14/h2-12H,1H3,(H2,20,21)/b16-11-
InChIKeyOMVOKGHXBJPXEA-WJDWOHSUSA-N
XLogP2.88
TPSA63.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.88
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)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one (CID 164670213) is (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one is Cn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2N)c2ccccc21.
What is the InChIKey of (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is OMVOKGHXBJPXEA-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16N4O/c1-22-12-13(15-9-5-6-10-17(15)22)11-16-18(20)21-23(19(16)24)14-7-3-2-4-8-14/h2-12H,1H3,(H2,20,21)/b16-11-.
What are the key properties of (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one?
(4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 316.36 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 164670213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).