2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole

C21H20N4O2 — CID 56895451

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole
SMILESCc1ccc2[nH]c(-c3cn(C)nc3-c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C21H20N4O2/c1-12-4-6-16-19(13(12)2)23-21(22-16)15-11-25(3)24-20(15)14-5-7-17-18(10-14)27-9-8-26-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,23)
InChIKeyBMKDFUVSDHAXFL-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.02
Rot. Bonds2

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole (PubChem CID 56895451) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole
PubChem CID56895451
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole
SMILESCc1ccc2[nH]c(-c3cn(C)nc3-c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C21H20N4O2/c1-12-4-6-16-19(13(12)2)23-21(22-16)15-11-25(3)24-20(15)14-5-7-17-18(10-14)27-9-8-26-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,23)
InChIKeyBMKDFUVSDHAXFL-UHFFFAOYSA-N
XLogP4.02
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole (CID 56895451) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole is Cc1ccc2[nH]c(-c3cn(C)nc3-c3ccc4c(c3)OCCO4)nc2c1C.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole?
The InChIKey is BMKDFUVSDHAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-12-4-6-16-19(13(12)2)23-21(22-16)15-11-25(3)24-20(15)14-5-7-17-18(10-14)27-9-8-26-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole has a molecular weight of 360.42 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole is sourced from PubChem (CID 56895451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).