tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate

C18H19FN4O5 — CID 177347327

IUPACtert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ncc(-c3cccc([N+](=O)[O-])c3F)c2C=O)C1
InChIInChI=1S/C18H19FN4O5/c1-18(2,3)28-17(25)21-8-11(9-21)22-15(10-24)13(7-20-22)12-5-4-6-14(16(12)19)23(26)27/h4-7,10-11H,8-9H2,1-3H3
InChIKeyATXUBDFWGXRYTP-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 177347327) has the molecular formula C18H19FN4O5 and a molecular weight of 390.37 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
PubChem CID177347327
Molecular FormulaC18H19FN4O5
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Nametert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ncc(-c3cccc([N+](=O)[O-])c3F)c2C=O)C1
InChIInChI=1S/C18H19FN4O5/c1-18(2,3)28-17(25)21-8-11(9-21)22-15(10-24)13(7-20-22)12-5-4-6-14(16(12)19)23(26)27/h4-7,10-11H,8-9H2,1-3H3
InChIKeyATXUBDFWGXRYTP-UHFFFAOYSA-N
XLogP3.20
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane
CID 177348944
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
CID 177347792
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 122554437
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
CID 177347301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate (CID 177347327) is tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2ncc(-c3cccc([N+](=O)[O-])c3F)c2C=O)C1.
What is the InChIKey of tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is ATXUBDFWGXRYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O5/c1-18(2,3)28-17(25)21-8-11(9-21)22-15(10-24)13(7-20-22)12-5-4-6-14(16(12)19)23(26)27/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 177347327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).