[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate

C21H20FN3O3 — CID 18158295

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H20FN3O3/c1-24(13-16-5-9-19(22)10-6-16)20(26)15-28-21(27)18-7-3-17(4-8-18)14-25-12-2-11-23-25/h2-12H,13-15H2,1H3
InChIKeyKURDWYNZQFENIR-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.89
Rot. Bonds7

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 18158295) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID18158295
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H20FN3O3/c1-24(13-16-5-9-19(22)10-6-16)20(26)15-28-21(27)18-7-3-17(4-8-18)14-25-12-2-11-23-25/h2-12H,13-15H2,1H3
InChIKeyKURDWYNZQFENIR-UHFFFAOYSA-N
XLogP2.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate (CID 18158295) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate is CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is KURDWYNZQFENIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-24(13-16-5-9-19(22)10-6-16)20(26)15-28-21(27)18-7-3-17(4-8-18)14-25-12-2-11-23-25/h2-12H,13-15H2,1H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 381.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 18158295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).