[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C19H22N4O5 — CID 7875344

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O5/c1-12-18(23(26)27)13(2)22(20-12)11-17(24)28-14(3)19(25)21-9-8-15-6-4-5-7-16(15)10-21/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1
InChIKeyXYBXKMRPDSFKLA-CQSZACIVSA-N
MW386.41 g/mol
LogP1.92
Rot. Bonds5

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7875344) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7875344
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O5/c1-12-18(23(26)27)13(2)22(20-12)11-17(24)28-14(3)19(25)21-9-8-15-6-4-5-7-16(15)10-21/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1
InChIKeyXYBXKMRPDSFKLA-CQSZACIVSA-N
XLogP1.92
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
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-(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
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 37496971
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869554
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852199
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869270
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869285

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7875344) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is XYBXKMRPDSFKLA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-12-18(23(26)27)13(2)22(20-12)11-17(24)28-14(3)19(25)21-9-8-15-6-4-5-7-16(15)10-21/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 386.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7875344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).