[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate

C17H21N3O3 — CID 94785033

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)O[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-11-14(12(2)20(5)18-11)17(22)23-15(16(21)19(3)4)13-9-7-6-8-10-13/h6-10,15H,1-5H3/t15-/m0/s1
InChIKeyAEKIROAEGSEOBL-HNNXBMFYSA-N
MW315.37 g/mol
LogP2.02
Rot. Bonds4

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 94785033) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID94785033
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)O[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-11-14(12(2)20(5)18-11)17(22)23-15(16(21)19(3)4)13-9-7-6-8-10-13/h6-10,15H,1-5H3/t15-/m0/s1
InChIKeyAEKIROAEGSEOBL-HNNXBMFYSA-N
XLogP2.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 94785035
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600575
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7715261
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825699
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
CID 9415083
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629942
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[2-(dimethylamino)-2-oxo-1-phenylethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 42895795
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 18199169
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-aminopyrazine-2-carboxylate
CID 41074424

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate (CID 94785033) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate is Cc1nn(C)c(C)c1C(=O)O[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is AEKIROAEGSEOBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-14(12(2)20(5)18-11)17(22)23-15(16(21)19(3)4)13-9-7-6-8-10-13/h6-10,15H,1-5H3/t15-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 94785033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).