(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one

C20H16N2O3 — CID 31765869

IUPAC(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1cnn(-c3ccccc3)c1)CO2
InChIInChI=1S/C20H16N2O3/c1-24-17-7-8-19-18(10-17)20(23)15(13-25-19)9-14-11-21-22(12-14)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b15-9+
InChIKeyJCFWTCSQORWSBP-OQLLNIDSSA-N
MW332.36 g/mol
LogP3.54
Rot. Bonds3

About (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one

(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one (PubChem CID 31765869) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one
PubChem CID31765869
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1cnn(-c3ccccc3)c1)CO2
InChIInChI=1S/C20H16N2O3/c1-24-17-7-8-19-18(10-17)20(23)15(13-25-19)9-14-11-21-22(12-14)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b15-9+
InChIKeyJCFWTCSQORWSBP-OQLLNIDSSA-N
XLogP3.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.54
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 (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one?
The IUPAC name of (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one (CID 31765869) is (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one is COc1ccc2c(c1)C(=O)/C(=C/c1cnn(-c3ccccc3)c1)CO2.
What is the InChIKey of (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one?
The InChIKey is JCFWTCSQORWSBP-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-24-17-7-8-19-18(10-17)20(23)15(13-25-19)9-14-11-21-22(12-14)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b15-9+.
What are the key properties of (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one?
(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one has a molecular weight of 332.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one is sourced from PubChem (CID 31765869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).