[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C20H27N3O3 — CID 8959211

IUPAC[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C20H27N3O3/c1-13(2)12-21-20(25)16(5)26-19(24)11-18-14(3)22-23(15(18)4)17-9-7-6-8-10-17/h6-10,13,16H,11-12H2,1-5H3,(H,21,25)/t16-/m0/s1
InChIKeyFQDQFMNELNUSPQ-INIZCTEOSA-N
MW357.45 g/mol
LogP2.74
Rot. Bonds7

About [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 8959211) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID8959211
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C20H27N3O3/c1-13(2)12-21-20(25)16(5)26-19(24)11-18-14(3)22-23(15(18)4)17-9-7-6-8-10-17/h6-10,13,16H,11-12H2,1-5H3,(H,21,25)/t16-/m0/s1
InChIKeyFQDQFMNELNUSPQ-INIZCTEOSA-N
XLogP2.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959227
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959208
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629706
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959209
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629868
[(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] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881477
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959192
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629942
(2R)-2-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-N-ethylpropanamide
CID 9470539
[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 8959211) is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@@H](C)C(=O)NCC(C)C.
What is the InChIKey of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is FQDQFMNELNUSPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13(2)12-21-20(25)16(5)26-19(24)11-18-14(3)22-23(15(18)4)17-9-7-6-8-10-17/h6-10,13,16H,11-12H2,1-5H3,(H,21,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 357.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 8959211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).