2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide

C23H27FN4O — CID 119746046

IUPAC2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C23H27FN4O/c1-28(23(29)14-17-9-11-20(25)12-10-17)13-4-2-3-8-21-16-22(27-26-21)18-6-5-7-19(24)15-18/h5-7,9-12,15-16H,2-4,8,13-14,25H2,1H3,(H,26,27)
InChIKeyXXOYMZPYJCUTIH-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.21
Rot. Bonds9

About 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide

2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide (PubChem CID 119746046) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
PubChem CID119746046
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C23H27FN4O/c1-28(23(29)14-17-9-11-20(25)12-10-17)13-4-2-3-8-21-16-22(27-26-21)18-6-5-7-19(24)15-18/h5-7,9-12,15-16H,2-4,8,13-14,25H2,1H3,(H,26,27)
InChIKeyXXOYMZPYJCUTIH-UHFFFAOYSA-N
XLogP4.21
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 55975546
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 55975799
N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-(4-sulfamoylphenyl)acetamide
CID 56553208
4-amino-N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide;hydrochloride
CID 119737086
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 55976698
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 55976570
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119744579
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 119744612
2-(2-amino-2-oxoethoxy)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylbenzamide
CID 55977088
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N,2,3-trimethylquinoxaline-6-carboxamide
CID 55977344
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 55977873
(2S)-2-amino-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,4-dimethylpentanamide
CID 119744618

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
The IUPAC name of 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide (CID 119746046) is 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide is CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
The InChIKey is XXOYMZPYJCUTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-28(23(29)14-17-9-11-20(25)12-10-17)13-4-2-3-8-21-16-22(27-26-21)18-6-5-7-19(24)15-18/h5-7,9-12,15-16H,2-4,8,13-14,25H2,1H3,(H,26,27).
What are the key properties of 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide has a molecular weight of 394.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide is sourced from PubChem (CID 119746046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).