tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

C15H21FN4O4 — CID 118288856

IUPACtert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESC=Cc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C15H21FN4O4/c1-5-11-13(20(22)23)8-17-19(11)12-6-7-18(9-10(12)16)14(21)24-15(2,3)4/h5,8,10,12H,1,6-7,9H2,2-4H3
InChIKeyLFRIPWLBCXVSIP-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 118288856) has the molecular formula C15H21FN4O4 and a molecular weight of 340.36 g/mol. Its IUPAC name is tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID118288856
Molecular FormulaC15H21FN4O4
Molecular Weight340.36 g/mol
Exact Mass340.15
IUPAC Nametert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESC=Cc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C15H21FN4O4/c1-5-11-13(20(22)23)8-17-19(11)12-6-7-18(9-10(12)16)14(21)24-15(2,3)4/h5,8,10,12H,1,6-7,9H2,2-4H3
InChIKeyLFRIPWLBCXVSIP-UHFFFAOYSA-N
XLogP2.95
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
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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Related Compounds

tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327
tert-butyl (3S)-3-[(7-methylsulfinyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972366
tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175884049
tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
CID 166922788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (CID 118288856) is tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is C=Cc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is LFRIPWLBCXVSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O4/c1-5-11-13(20(22)23)8-17-19(11)12-6-7-18(9-10(12)16)14(21)24-15(2,3)4/h5,8,10,12H,1,6-7,9H2,2-4H3.
What are the key properties of tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118288856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).