1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one

C24H26N4O — CID 22063941

IUPAC1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one
SMILESC=CCn1cc(-c2ccc3c(c2)n(CC)c(=O)n3CC)c(-c2cccc(C)c2)n1
InChIInChI=1S/C24H26N4O/c1-5-13-26-16-20(23(25-26)19-10-8-9-17(4)14-19)18-11-12-21-22(15-18)28(7-3)24(29)27(21)6-2/h5,8-12,14-16H,1,6-7,13H2,2-4H3
InChIKeyOAKPRIXTWLVZSR-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.87
Rot. Bonds6

About 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one

1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one (PubChem CID 22063941) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one
PubChem CID22063941
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one
SMILESC=CCn1cc(-c2ccc3c(c2)n(CC)c(=O)n3CC)c(-c2cccc(C)c2)n1
InChIInChI=1S/C24H26N4O/c1-5-13-26-16-20(23(25-26)19-10-8-9-17(4)14-19)18-11-12-21-22(15-18)28(7-3)24(29)27(21)6-2/h5,8-12,14-16H,1,6-7,13H2,2-4H3
InChIKeyOAKPRIXTWLVZSR-UHFFFAOYSA-N
XLogP4.87
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one (CID 22063941) is 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one is C=CCn1cc(-c2ccc3c(c2)n(CC)c(=O)n3CC)c(-c2cccc(C)c2)n1.
What is the InChIKey of 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one?
The InChIKey is OAKPRIXTWLVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-5-13-26-16-20(23(25-26)19-10-8-9-17(4)14-19)18-11-12-21-22(15-18)28(7-3)24(29)27(21)6-2/h5,8-12,14-16H,1,6-7,13H2,2-4H3.
What are the key properties of 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one?
1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one has a molecular weight of 386.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one is sourced from PubChem (CID 22063941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).