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

C15H17N3O4 — CID 7869238

IUPAC[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-15(18(20)21)11(2)17(16-10)9-14(19)22-12(3)13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3/t12-/m1/s1
InChIKeyGSGUNJOPYCZWIJ-GFCCVEGCSA-N
MW303.32 g/mol
LogP2.71
Rot. Bonds5

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

[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869238) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869238
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-15(18(20)21)11(2)17(16-10)9-14(19)22-12(3)13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3/t12-/m1/s1
InChIKeyGSGUNJOPYCZWIJ-GFCCVEGCSA-N
XLogP2.71
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203
[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869554
1-phenylethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61310438
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8537043
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 55319511
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869270
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852199
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869238) is [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@H](C)c2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is GSGUNJOPYCZWIJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-15(18(20)21)11(2)17(16-10)9-14(19)22-12(3)13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3/t12-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 303.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).