[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C17H17F2N3O6 — CID 7869285

IUPAC[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F2N3O6/c1-9-15(22(25)26)10(2)21(20-9)8-14(23)27-11(3)16(24)12-4-6-13(7-5-12)28-17(18)19/h4-7,11,17H,8H2,1-3H3/t11-/m1/s1
InChIKeyOUEMKENADFXPOC-LLVKDONJSA-N
MW397.33 g/mol
LogP2.82
Rot. Bonds8

About [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869285) has the molecular formula C17H17F2N3O6 and a molecular weight of 397.33 g/mol. Its IUPAC name is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869285
Molecular FormulaC17H17F2N3O6
Molecular Weight397.33 g/mol
Exact Mass397.11
IUPAC Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F2N3O6/c1-9-15(22(25)26)10(2)21(20-9)8-14(23)27-11(3)16(24)12-4-6-13(7-5-12)28-17(18)19/h4-7,11,17H,8H2,1-3H3/t11-/m1/s1
InChIKeyOUEMKENADFXPOC-LLVKDONJSA-N
XLogP2.82
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869270
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852191
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272
(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26188017
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869416
methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55319513

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869285) is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is OUEMKENADFXPOC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F2N3O6/c1-9-15(22(25)26)10(2)21(20-9)8-14(23)27-11(3)16(24)12-4-6-13(7-5-12)28-17(18)19/h4-7,11,17H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 397.33 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).