5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one

C24H20N4O3 — CID 70813197

IUPAC5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4ocnc34)cc2)n1
InChIInChI=1S/C24H20N4O3/c1-27-12-17(8-11-23(27)29)20-13-28(2)26-21(20)14-30-18-9-6-16(7-10-18)19-4-3-5-22-24(19)25-15-31-22/h3-13,15H,14H2,1-2H3
InChIKeyRLLDGSKQEUWXEY-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.17
Rot. Bonds5

About 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one

5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one (PubChem CID 70813197) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one
PubChem CID70813197
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4ocnc34)cc2)n1
InChIInChI=1S/C24H20N4O3/c1-27-12-17(8-11-23(27)29)20-13-28(2)26-21(20)14-30-18-9-6-16(7-10-18)19-4-3-5-22-24(19)25-15-31-22/h3-13,15H,14H2,1-2H3
InChIKeyRLLDGSKQEUWXEY-UHFFFAOYSA-N
XLogP4.17
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one (CID 70813197) is 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one is Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4ocnc34)cc2)n1.
What is the InChIKey of 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
The InChIKey is RLLDGSKQEUWXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-27-12-17(8-11-23(27)29)20-13-28(2)26-21(20)14-30-18-9-6-16(7-10-18)19-4-3-5-22-24(19)25-15-31-22/h3-13,15H,14H2,1-2H3.
What are the key properties of 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one has a molecular weight of 412.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-(1,3-benzoxazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 70813197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).