1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone

C20H19N3O3 — CID 71993981

IUPAC1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESCOc1ccc2c(c1)N(C(=O)Cc1ccc(-n3cccn3)cc1)CCO2
InChIInChI=1S/C20H19N3O3/c1-25-17-7-8-19-18(14-17)22(11-12-26-19)20(24)13-15-3-5-16(6-4-15)23-10-2-9-21-23/h2-10,14H,11-13H2,1H3
InChIKeyNIZWLCKPRBJVNG-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.85
Rot. Bonds4

About 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone

1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone (PubChem CID 71993981) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
PubChem CID71993981
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESCOc1ccc2c(c1)N(C(=O)Cc1ccc(-n3cccn3)cc1)CCO2
InChIInChI=1S/C20H19N3O3/c1-25-17-7-8-19-18(14-17)22(11-12-26-19)20(24)13-15-3-5-16(6-4-15)23-10-2-9-21-23/h2-10,14H,11-13H2,1H3
InChIKeyNIZWLCKPRBJVNG-UHFFFAOYSA-N
XLogP2.85
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The IUPAC name of 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone (CID 71993981) is 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The canonical SMILES for 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone is COc1ccc2c(c1)N(C(=O)Cc1ccc(-n3cccn3)cc1)CCO2.
What is the InChIKey of 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The InChIKey is NIZWLCKPRBJVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-25-17-7-8-19-18(14-17)22(11-12-26-19)20(24)13-15-3-5-16(6-4-15)23-10-2-9-21-23/h2-10,14H,11-13H2,1H3.
What are the key properties of 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone has a molecular weight of 349.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone is sourced from PubChem (CID 71993981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).