[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate

C23H25N3O3 — CID 8644038

IUPAC[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)c1ccc(-n2nccc2C)cc1)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-4-25(5-2)22(27)21(18-9-7-6-8-10-18)29-23(28)19-11-13-20(14-12-19)26-17(3)15-16-24-26/h6-16,21H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyIXHPCSADENUHCB-NRFANRHFSA-N
MW391.47 g/mol
LogP3.95
Rot. Bonds7

About [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate

[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8644038) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8644038
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)c1ccc(-n2nccc2C)cc1)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-4-25(5-2)22(27)21(18-9-7-6-8-10-18)29-23(28)19-11-13-20(14-12-19)26-17(3)15-16-24-26/h6-16,21H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyIXHPCSADENUHCB-NRFANRHFSA-N
XLogP3.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8641086
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554229
[(2R)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554214
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404186
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722084
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 8938195
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 8938193
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915679
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
4-(5-methylpyrazol-1-yl)benzoic acid
CID 4962781
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55425061
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553668

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8644038) is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate is CCN(CC)C(=O)[C@@H](OC(=O)c1ccc(-n2nccc2C)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is IXHPCSADENUHCB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-25(5-2)22(27)21(18-9-7-6-8-10-18)29-23(28)19-11-13-20(14-12-19)26-17(3)15-16-24-26/h6-16,21H,4-5H2,1-3H3/t21-/m0/s1.
What are the key properties of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 391.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8644038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).