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

C16H16F2N4O5 — CID 8852191

IUPAC[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16F2N4O5/c1-8-15(22(25)26)9(2)21(20-8)7-14(23)27-10(3)16(24)19-13-6-11(17)4-5-12(13)18/h4-6,10H,7H2,1-3H3,(H,19,24)/t10-/m0/s1
InChIKeyZSHCNQQMGLXACA-JTQLQIEISA-N
MW382.32 g/mol
LogP2.26
Rot. Bonds6

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

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 8852191) has the molecular formula C16H16F2N4O5 and a molecular weight of 382.32 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID8852191
Molecular FormulaC16H16F2N4O5
Molecular Weight382.32 g/mol
Exact Mass382.11
IUPAC Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16F2N4O5/c1-8-15(22(25)26)9(2)21(20-8)7-14(23)27-10(3)16(24)19-13-6-11(17)4-5-12(13)18/h4-6,10H,7H2,1-3H3,(H,19,24)/t10-/m0/s1
InChIKeyZSHCNQQMGLXACA-JTQLQIEISA-N
XLogP2.26
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.26
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-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869324
[(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
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869416
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852199
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869285
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 4865180
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 8852191) is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is ZSHCNQQMGLXACA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F2N4O5/c1-8-15(22(25)26)9(2)21(20-8)7-14(23)27-10(3)16(24)19-13-6-11(17)4-5-12(13)18/h4-6,10H,7H2,1-3H3,(H,19,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 382.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 8852191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).