1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one

C21H22N4O — CID 23647075

IUPAC1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3ccnn3-c3cccc(C)c3)ccc21
InChIInChI=1S/C21H22N4O/c1-4-23-19-10-9-16(14-20(19)24(5-2)21(23)26)18-11-12-22-25(18)17-8-6-7-15(3)13-17/h6-14H,4-5H2,1-3H3
InChIKeyXHAOCYLGIWUQKQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.00
Rot. Bonds4

About 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one

1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one (PubChem CID 23647075) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one
PubChem CID23647075
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3ccnn3-c3cccc(C)c3)ccc21
InChIInChI=1S/C21H22N4O/c1-4-23-19-10-9-16(14-20(19)24(5-2)21(23)26)18-11-12-22-25(18)17-8-6-7-15(3)13-17/h6-14H,4-5H2,1-3H3
InChIKeyXHAOCYLGIWUQKQ-UHFFFAOYSA-N
XLogP4.00
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one (CID 23647075) is 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3ccnn3-c3cccc(C)c3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one?
The InChIKey is XHAOCYLGIWUQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-23-19-10-9-16(14-20(19)24(5-2)21(23)26)18-11-12-22-25(18)17-8-6-7-15(3)13-17/h6-14H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one?
1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one has a molecular weight of 346.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[2-(3-methylphenyl)pyrazol-3-yl]benzimidazol-2-one is sourced from PubChem (CID 23647075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).