tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate

C21H28N4O10 — CID 25193738

IUPACtert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate
SMILESCc1cc(OC(=O)OC(C)(C)C)n(-c2ccc(OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H28N4O10/c1-15-13-19(33-20(26)34-21(2,3)4)23(22-15)16-8-10-17(11-9-16)31-12-6-5-7-18(35-25(29)30)14-32-24(27)28/h8-11,13,18H,5-7,12,14H2,1-4H3
InChIKeyGPXMOFPWGJYDBC-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.83
Rot. Bonds13

About tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate

tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate (PubChem CID 25193738) has the molecular formula C21H28N4O10 and a molecular weight of 496.47 g/mol. Its IUPAC name is tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate
PubChem CID25193738
Molecular FormulaC21H28N4O10
Molecular Weight496.47 g/mol
Exact Mass496.18
IUPAC Nametert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate
SMILESCc1cc(OC(=O)OC(C)(C)C)n(-c2ccc(OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H28N4O10/c1-15-13-19(33-20(26)34-21(2,3)4)23(22-15)16-8-10-17(11-9-16)31-12-6-5-7-18(35-25(29)30)14-32-24(27)28/h8-11,13,18H,5-7,12,14H2,1-4H3
InChIKeyGPXMOFPWGJYDBC-UHFFFAOYSA-N
XLogP3.83
TPSA167.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

CID 71451650
CID 71451650
CID 71453483
CID 71453483
CID 56951057
CID 56951057
CID 71449837
CID 71449837
CID 71451649
CID 71451649
CID 14385318
CID 14385318
CID 25193533
CID 25193533
CID 67452587
CID 67452587
CID 143189554
CID 143189554
CID 146422866
CID 146422866
CID 146423996
CID 146423996
CID 146424076
CID 146424076

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate?
The IUPAC name of tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate (CID 25193738) is tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate?
The canonical SMILES for tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate is Cc1cc(OC(=O)OC(C)(C)C)n(-c2ccc(OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n1.
What is the InChIKey of tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate?
The InChIKey is GPXMOFPWGJYDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O10/c1-15-13-19(33-20(26)34-21(2,3)4)23(22-15)16-8-10-17(11-9-16)31-12-6-5-7-18(35-25(29)30)14-32-24(27)28/h8-11,13,18H,5-7,12,14H2,1-4H3.
What are the key properties of tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate?
tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate has a molecular weight of 496.47 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-(5,6-dinitrooxyhexoxy)phenyl]-5-methylpyrazol-3-yl] carbonate is sourced from PubChem (CID 25193738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).