[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate

C21H20FN3O4 — CID 18193762

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1F
InChIInChI=1S/C21H20FN3O4/c1-24(13-15-4-9-19(28-2)18(22)12-15)20(26)14-29-21(27)16-5-7-17(8-6-16)25-11-3-10-23-25/h3-12H,13-14H2,1-2H3
InChIKeyWNKVWRHBVQKKRO-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.84
Rot. Bonds7

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate (PubChem CID 18193762) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
PubChem CID18193762
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1F
InChIInChI=1S/C21H20FN3O4/c1-24(13-15-4-9-19(28-2)18(22)12-15)20(26)14-29-21(27)16-5-7-17(8-6-16)25-11-3-10-23-25/h3-12H,13-14H2,1-2H3
InChIKeyWNKVWRHBVQKKRO-UHFFFAOYSA-N
XLogP2.84
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374050
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55562019
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158295
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)acetamide
CID 56781243
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55373203
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 40690849
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate (CID 18193762) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate is COc1ccc(CN(C)C(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The InChIKey is WNKVWRHBVQKKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-24(13-15-4-9-19(28-2)18(22)12-15)20(26)14-29-21(27)16-5-7-17(8-6-16)25-11-3-10-23-25/h3-12H,13-14H2,1-2H3.
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate has a molecular weight of 397.41 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 18193762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).