[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate

C16H19N5O5 — CID 4795953

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O5/c1-10(2)20-14(6-7-18-20)19-15(22)9-26-16(23)11-4-5-12(17-3)13(8-11)21(24)25/h4-8,10,17H,9H2,1-3H3,(H,19,22)
InChIKeySFQZNYHRNZLMOJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.21
Rot. Bonds7

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 4795953) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID4795953
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O5/c1-10(2)20-14(6-7-18-20)19-15(22)9-26-16(23)11-4-5-12(17-3)13(8-11)21(24)25/h4-8,10,17H,9H2,1-3H3,(H,19,22)
InChIKeySFQZNYHRNZLMOJ-UHFFFAOYSA-N
XLogP2.21
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate
CID 4847625
ethyl 4-{[(3-nitro-1H-pyrazol-1-yl)acetyl]amino}benzoate
CID 1256540
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837464
Methyl 4-[(1-acetyl-3-tert-butyl-1H-pyrazol-5-yl)amino]-3-nitrobenzoate
CID 123154186
[2-[2-Nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 24455590
[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 24569034
[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 24569037
[2-[2-Nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35308171
[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 55467896
N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 56284077
N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 86894060
Methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate
CID 104700046

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate (CID 4795953) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is SFQZNYHRNZLMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-10(2)20-14(6-7-18-20)19-15(22)9-26-16(23)11-4-5-12(17-3)13(8-11)21(24)25/h4-8,10,17H,9H2,1-3H3,(H,19,22).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 361.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 4795953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).