1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one

C21H20FN5O — CID 166172615

IUPAC1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one
SMILESCCCC(=O)n1c(NCc2cn[nH]c2-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C21H20FN5O/c1-2-5-19(28)27-18-7-4-3-6-17(18)25-21(27)23-12-15-13-24-26-20(15)14-8-10-16(22)11-9-14/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyRJAKGTRTJYVDRU-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.62
Rot. Bonds6

About 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one

1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one (PubChem CID 166172615) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one
PubChem CID166172615
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one
SMILESCCCC(=O)n1c(NCc2cn[nH]c2-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C21H20FN5O/c1-2-5-19(28)27-18-7-4-3-6-17(18)25-21(27)23-12-15-13-24-26-20(15)14-8-10-16(22)11-9-14/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyRJAKGTRTJYVDRU-UHFFFAOYSA-N
XLogP4.62
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(pyrazolo[1,5-a]pyridin-5-ylmethylamino)benzimidazol-1-yl]butan-1-one
CID 166172552
1-ethyl-5-fluoro-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]benzimidazol-2-amine
CID 86802800
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
CID 75434623
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
tert-butyl N-[1-[2-(4-fluorophenyl)acetyl]benzimidazol-2-yl]carbamate
CID 141483095
5-fluoro-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]pyridin-2-amine
CID 75517162
1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one
CID 68721991
1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one
CID 69241216
N-[(5-naphthalen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 79485160
4-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]aniline
CID 112839432
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
N,1-bis[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 11595468

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one?
The IUPAC name of 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one (CID 166172615) is 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one?
The canonical SMILES for 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one is CCCC(=O)n1c(NCc2cn[nH]c2-c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one?
The InChIKey is RJAKGTRTJYVDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-2-5-19(28)27-18-7-4-3-6-17(18)25-21(27)23-12-15-13-24-26-20(15)14-8-10-16(22)11-9-14/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one?
1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one has a molecular weight of 377.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one is sourced from PubChem (CID 166172615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).