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

C24H21N5O2 — CID 158556004

IUPAC5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4[nH]cnc34)cc2)n1
InChIInChI=1S/C24H21N5O2/c1-28-12-17(8-11-23(28)30)20-13-29(2)27-22(20)14-31-18-9-6-16(7-10-18)19-4-3-5-21-24(19)26-15-25-21/h3-13,15H,14H2,1-2H3,(H,25,26)
InChIKeyHQHMAUWFYRXQFE-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.91
Rot. Bonds5

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

5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one (PubChem CID 158556004) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one
PubChem CID158556004
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4[nH]cnc34)cc2)n1
InChIInChI=1S/C24H21N5O2/c1-28-12-17(8-11-23(28)30)20-13-29(2)27-22(20)14-31-18-9-6-16(7-10-18)19-4-3-5-21-24(19)26-15-25-21/h3-13,15H,14H2,1-2H3,(H,25,26)
InChIKeyHQHMAUWFYRXQFE-UHFFFAOYSA-N
XLogP3.91
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one (CID 158556004) is 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one is Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4[nH]cnc34)cc2)n1.
What is the InChIKey of 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
The InChIKey is HQHMAUWFYRXQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-28-12-17(8-11-23(28)30)20-13-29(2)27-22(20)14-31-18-9-6-16(7-10-18)19-4-3-5-21-24(19)26-15-25-21/h3-13,15H,14H2,1-2H3,(H,25,26).
What are the key properties of 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one?
5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one has a molecular weight of 411.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-(1H-benzimidazol-4-yl)phenoxy]methyl]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 158556004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).