3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate

C15H15N3O6 — CID 135384155

IUPAC3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H15N3O6/c1-15(2,3)24-13(19)12-8-9-17(16-12)14(20)23-11-6-4-10(5-7-11)18(21)22/h4-9H,1-3H3
InChIKeyDFVHHMBAJCCQQH-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.79
Rot. Bonds3

About 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate

3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate (PubChem CID 135384155) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate
PubChem CID135384155
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H15N3O6/c1-15(2,3)24-13(19)12-8-9-17(16-12)14(20)23-11-6-4-10(5-7-11)18(21)22/h4-9H,1-3H3
InChIKeyDFVHHMBAJCCQQH-UHFFFAOYSA-N
XLogP2.79
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate
CID 149150815
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide
CID 161430858
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
CID 139898833
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
CID 10497821
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate (CID 135384155) is 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate is CC(C)(C)OC(=O)c1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate?
The InChIKey is DFVHHMBAJCCQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-15(2,3)24-13(19)12-8-9-17(16-12)14(20)23-11-6-4-10(5-7-11)18(21)22/h4-9H,1-3H3.
What are the key properties of 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate?
3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate has a molecular weight of 333.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate is sourced from PubChem (CID 135384155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).