[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C25H29N3O3 — CID 8959209

IUPAC[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@H](C)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C25H29N3O3/c1-16(2)21-13-9-10-14-23(21)26-25(30)19(5)31-24(29)15-22-17(3)27-28(18(22)4)20-11-7-6-8-12-20/h6-14,16,19H,15H2,1-5H3,(H,26,30)/t19-/m1/s1
InChIKeyGBMMVHDPNWQHIL-LJQANCHMSA-N
MW419.53 g/mol
LogP4.73
Rot. Bonds7

About [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 8959209) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID8959209
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@H](C)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C25H29N3O3/c1-16(2)21-13-9-10-14-23(21)26-25(30)19(5)31-24(29)15-22-17(3)27-28(18(22)4)20-11-7-6-8-12-20/h6-14,16,19H,15H2,1-5H3,(H,26,30)/t19-/m1/s1
InChIKeyGBMMVHDPNWQHIL-LJQANCHMSA-N
XLogP4.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629768
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959211
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959208
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629868
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959227
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629706
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959192
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575406
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629942
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 9398948

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 8959209) is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@H](C)C(=O)Nc1ccccc1C(C)C.
What is the InChIKey of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is GBMMVHDPNWQHIL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)21-13-9-10-14-23(21)26-25(30)19(5)31-24(29)15-22-17(3)27-28(18(22)4)20-11-7-6-8-12-20/h6-14,16,19H,15H2,1-5H3,(H,26,30)/t19-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 419.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 8959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).