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

C21H21FN4O — CID 22063972

IUPAC1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)n[nH]c3C)ccc21
InChIInChI=1S/C21H21FN4O/c1-4-25-17-11-8-15(12-18(17)26(5-2)21(25)27)19-13(3)23-24-20(19)14-6-9-16(22)10-7-14/h6-12H,4-5H2,1-3H3,(H,23,24)
InChIKeyLPYIMWJZMPIBDO-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.35
Rot. Bonds4

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

1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one (PubChem CID 22063972) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one
PubChem CID22063972
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)n[nH]c3C)ccc21
InChIInChI=1S/C21H21FN4O/c1-4-25-17-11-8-15(12-18(17)26(5-2)21(25)27)19-13(3)23-24-20(19)14-6-9-16(22)10-7-14/h6-12H,4-5H2,1-3H3,(H,23,24)
InChIKeyLPYIMWJZMPIBDO-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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Related Compounds

1,3-Diethyl-5-(3-m-tolyl-1H-pyrazol-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 22063925
1,3-diethyl-5-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581364
1,3-diethyl-5-(3-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581376
1,3-dimethyl-5-(3-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581414
1,3-diethyl-5-{3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647068
1,3-diethyl-5-[1-(3-methylphenyl)-1H-pyrazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647075
1,3-diethyl-5-[4-(3-methylphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10383002
1,3-diethyl-5-(4-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647070
1-cycloheptyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10812557
Rock-IN-D2
CID 45380564
N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435107
1,3-dimethyl-5-(4-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647069

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one (CID 22063972) is 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)n[nH]c3C)ccc21.
What is the InChIKey of 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one?
The InChIKey is LPYIMWJZMPIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-4-25-17-11-8-15(12-18(17)26(5-2)21(25)27)19-13(3)23-24-20(19)14-6-9-16(22)10-7-14/h6-12H,4-5H2,1-3H3,(H,23,24).
What are the key properties of 1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one?
1,3-diethyl-5-[3-(4-fluorophenyl)-5-methyl-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-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzimidazol-2-one is sourced from PubChem (CID 22063972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).