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

C15H16N4O5 — CID 7834994

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O5/c1-10(2)18-13(7-8-16-18)17-14(20)9-24-15(21)11-3-5-12(6-4-11)19(22)23/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyQYDFWOKOXCAVQM-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.17
Rot. Bonds6

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

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate (PubChem CID 7834994) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
PubChem CID7834994
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O5/c1-10(2)18-13(7-8-16-18)17-14(20)9-24-15(21)11-3-5-12(6-4-11)19(22)23/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyQYDFWOKOXCAVQM-UHFFFAOYSA-N
XLogP2.17
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.17
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-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-4-nitrobenzoate
CID 8630726
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
CID 18195644
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16619928
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate
CID 18092403
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
CID 30183319
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 7603828
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 1-benzylpyrazole-4-carboxylate
CID 16619911
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate (CID 7834994) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate is CC(C)n1nccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate?
The InChIKey is QYDFWOKOXCAVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-10(2)18-13(7-8-16-18)17-14(20)9-24-15(21)11-3-5-12(6-4-11)19(22)23/h3-8,10H,9H2,1-2H3,(H,17,20).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate has a molecular weight of 332.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 7834994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).