tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate

C23H23FN4O5 — CID 66698636

IUPACtert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCC(c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1)N(C(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C23H23FN4O5/c1-14(27(22(30)33-23(2,3)4)18-7-5-6-16(24)12-18)20-13-19(21(29)26-25-20)15-8-10-17(11-9-15)28(31)32/h5-14H,1-4H3,(H,26,29)
InChIKeyQYLKCHLGZKMAEG-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate

tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (PubChem CID 66698636) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
PubChem CID66698636
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Nametert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCC(c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1)N(C(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C23H23FN4O5/c1-14(27(22(30)33-23(2,3)4)18-7-5-6-16(24)12-18)20-13-19(21(29)26-25-20)15-8-10-17(11-9-15)28(31)32/h5-14H,1-4H3,(H,26,29)
InChIKeyQYLKCHLGZKMAEG-UHFFFAOYSA-N
XLogP4.99
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (CID 66698636) is tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is CC(c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1)N(C(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The InChIKey is QYLKCHLGZKMAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-14(27(22(30)33-23(2,3)4)18-7-5-6-16(24)12-18)20-13-19(21(29)26-25-20)15-8-10-17(11-9-15)28(31)32/h5-14H,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate has a molecular weight of 454.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-fluorophenyl)-N-[1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is sourced from PubChem (CID 66698636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).