[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C19H24N4O5 — CID 7869416

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C19H24N4O5/c1-10-7-11(2)17(12(3)8-10)20-19(25)15(6)28-16(24)9-22-14(5)18(23(26)27)13(4)21-22/h7-8,15H,9H2,1-6H3,(H,20,25)/t15-/m0/s1
InChIKeyCDQORZJCMDWKKA-HNNXBMFYSA-N
MW388.42 g/mol
LogP2.90
Rot. Bonds6

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869416) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869416
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C19H24N4O5/c1-10-7-11(2)17(12(3)8-10)20-19(25)15(6)28-16(24)9-22-14(5)18(23(26)27)13(4)21-22/h7-8,15H,9H2,1-6H3,(H,20,25)/t15-/m0/s1
InChIKeyCDQORZJCMDWKKA-HNNXBMFYSA-N
XLogP2.90
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869324
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852191
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852199
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4800570
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4832989

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869416) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is CDQORZJCMDWKKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-10-7-11(2)17(12(3)8-10)20-19(25)15(6)28-16(24)9-22-14(5)18(23(26)27)13(4)21-22/h7-8,15H,9H2,1-6H3,(H,20,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 388.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).