1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one

C21H21FN4O — CID 23581364

IUPAC1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3cn[nH]c3-c3ccc(F)c(C)c3)ccc21
InChIInChI=1S/C21H21FN4O/c1-4-25-18-9-7-14(11-19(18)26(5-2)21(25)27)16-12-23-24-20(16)15-6-8-17(22)13(3)10-15/h6-12H,4-5H2,1-3H3,(H,23,24)
InChIKeyGOYIWGNKBULYBS-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.35
Rot. Bonds4

About 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one

1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one (PubChem CID 23581364) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one
PubChem CID23581364
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3cn[nH]c3-c3ccc(F)c(C)c3)ccc21
InChIInChI=1S/C21H21FN4O/c1-4-25-18-9-7-14(11-19(18)26(5-2)21(25)27)16-12-23-24-20(16)15-6-8-17(22)13(3)10-15/h6-12H,4-5H2,1-3H3,(H,23,24)
InChIKeyGOYIWGNKBULYBS-UHFFFAOYSA-N
XLogP4.35
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one (CID 23581364) is 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3cn[nH]c3-c3ccc(F)c(C)c3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one?
The InChIKey is GOYIWGNKBULYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-4-25-18-9-7-14(11-19(18)26(5-2)21(25)27)16-12-23-24-20(16)15-6-8-17(22)13(3)10-15/h6-12H,4-5H2,1-3H3,(H,23,24).
What are the key properties of 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one?
1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one has a molecular weight of 364.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one is sourced from PubChem (CID 23581364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).