[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C19H24N4O5 — CID 7522763

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCC[C@@H](NC(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccccc1
InChIInChI=1S/C19H24N4O5/c1-4-8-16(15-9-6-5-7-10-15)20-17(24)12-28-18(25)11-22-14(3)19(23(26)27)13(2)21-22/h5-7,9-10,16H,4,8,11-12H2,1-3H3,(H,20,24)/t16-/m1/s1
InChIKeyHHVPPVXPYDRXJC-MRXNPFEDSA-N
MW388.42 g/mol
LogP2.61
Rot. Bonds9

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7522763) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7522763
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCC[C@@H](NC(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccccc1
InChIInChI=1S/C19H24N4O5/c1-4-8-16(15-9-6-5-7-10-15)20-17(24)12-28-18(25)11-22-14(3)19(23(26)27)13(2)21-22/h5-7,9-10,16H,4,8,11-12H2,1-3H3,(H,20,24)/t16-/m1/s1
InChIKeyHHVPPVXPYDRXJC-MRXNPFEDSA-N
XLogP2.61
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.61
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

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8537043
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869523
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 3639264
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8953126
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 16958963
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7522763) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CCC[C@@H](NC(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is HHVPPVXPYDRXJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-4-8-16(15-9-6-5-7-10-15)20-17(24)12-28-18(25)11-22-14(3)19(23(26)27)13(2)21-22/h5-7,9-10,16H,4,8,11-12H2,1-3H3,(H,20,24)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 388.42 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7522763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).