tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate

C23H23FN4O5 — CID 66698634

IUPACtert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1
InChIInChI=1S/C23H23FN4O5/c1-23(2,3)33-22(30)25-19(12-14-5-4-6-16(24)11-14)20-13-18(21(29)27-26-20)15-7-9-17(10-8-15)28(31)32/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,27,29)/t19-/m0/s1
InChIKeyJSPHCGUFJNJSCZ-IBGZPJMESA-N
MW454.46 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (PubChem CID 66698634) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
PubChem CID66698634
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Nametert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1
InChIInChI=1S/C23H23FN4O5/c1-23(2,3)33-22(30)25-19(12-14-5-4-6-16(24)11-14)20-13-18(21(29)27-26-20)15-7-9-17(10-8-15)28(31)32/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,27,29)/t19-/m0/s1
InChIKeyJSPHCGUFJNJSCZ-IBGZPJMESA-N
XLogP4.29
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (CID 66698634) is tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)c1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1.
What is the InChIKey of tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The InChIKey is JSPHCGUFJNJSCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-23(2,3)33-22(30)25-19(12-14-5-4-6-16(24)11-14)20-13-18(21(29)27-26-20)15-7-9-17(10-8-15)28(31)32/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,27,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate has a molecular weight of 454.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is sourced from PubChem (CID 66698634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).