(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one

C21H18N2O3 — CID 71705478

IUPAC(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C21H18N2O3/c1-25-19-12-15-11-16(21(24)18(15)13-20(19)26-2)10-14-4-6-17(7-5-14)23-9-3-8-22-23/h3-10,12-13H,11H2,1-2H3/b16-10-
InChIKeyZBXYOJROOJSNCN-YBEGLDIGSA-N
MW346.39 g/mol
LogP3.71
Rot. Bonds4

About (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one

(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one (PubChem CID 71705478) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
PubChem CID71705478
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C21H18N2O3/c1-25-19-12-15-11-16(21(24)18(15)13-20(19)26-2)10-14-4-6-17(7-5-14)23-9-3-8-22-23/h3-10,12-13H,11H2,1-2H3/b16-10-
InChIKeyZBXYOJROOJSNCN-YBEGLDIGSA-N
XLogP3.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one (CID 71705478) is (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(-n3cccn3)cc1)C2.
What is the InChIKey of (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one?
The InChIKey is ZBXYOJROOJSNCN-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-19-12-15-11-16(21(24)18(15)13-20(19)26-2)10-14-4-6-17(7-5-14)23-9-3-8-22-23/h3-10,12-13H,11H2,1-2H3/b16-10-.
What are the key properties of (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one?
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one has a molecular weight of 346.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 71705478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).