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

C18H22N4O5 — CID 7869523

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c1-13-18(22(25)26)14(2)21(20-13)11-17(24)27-12-16(23)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,23)
InChIKeyMOOISWOELVVJRP-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.70
Rot. Bonds9

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

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869523) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869523
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c1-13-18(22(25)26)14(2)21(20-13)11-17(24)27-12-16(23)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,23)
InChIKeyMOOISWOELVVJRP-UHFFFAOYSA-N
XLogP1.70
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8537043
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7522763
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2482312
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-hydroxyphenyl)propyl]propanamide
CID 56792528
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 3639264
[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
(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17405209

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869523) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is MOOISWOELVVJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-13-18(22(25)26)14(2)21(20-13)11-17(24)27-12-16(23)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,23).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 374.40 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).