5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one

C21H20F2N4O — CID 22063851

IUPAC5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4F)n[nH]c3C)ccc21
InChIInChI=1S/C21H20F2N4O/c1-4-26-17-9-6-13(10-18(17)27(5-2)21(26)28)19-12(3)24-25-20(19)15-8-7-14(22)11-16(15)23/h6-11H,4-5H2,1-3H3,(H,24,25)
InChIKeyRXLLTUNLQPKDHI-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.49
Rot. Bonds4

About 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one

5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (PubChem CID 22063851) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
PubChem CID22063851
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4F)n[nH]c3C)ccc21
InChIInChI=1S/C21H20F2N4O/c1-4-26-17-9-6-13(10-18(17)27(5-2)21(26)28)19-12(3)24-25-20(19)15-8-7-14(22)11-16(15)23/h6-11H,4-5H2,1-3H3,(H,24,25)
InChIKeyRXLLTUNLQPKDHI-UHFFFAOYSA-N
XLogP4.49
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.49
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 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The IUPAC name of 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (CID 22063851) is 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The canonical SMILES for 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4F)n[nH]c3C)ccc21.
What is the InChIKey of 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The InChIKey is RXLLTUNLQPKDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-4-26-17-9-6-13(10-18(17)27(5-2)21(26)28)19-12(3)24-25-20(19)15-8-7-14(22)11-16(15)23/h6-11H,4-5H2,1-3H3,(H,24,25).
What are the key properties of 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one has a molecular weight of 382.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is sourced from PubChem (CID 22063851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).