tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate

C13H17N5O4 — CID 163210492

IUPACtert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H17N5O4/c1-12(2,3)22-11(19)16-8-13(9-16,4-5-14)17-7-10(6-15-17)18(20)21/h6-7H,4,8-9H2,1-3H3
InChIKeyLGWPMCRHEKATQM-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate (PubChem CID 163210492) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
PubChem CID163210492
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Nametert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H17N5O4/c1-12(2,3)22-11(19)16-8-13(9-16,4-5-14)17-7-10(6-15-17)18(20)21/h6-7H,4,8-9H2,1-3H3
InChIKeyLGWPMCRHEKATQM-UHFFFAOYSA-N
XLogP1.65
TPSA114.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
CID 123774633
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 134303230
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
CID 118288827
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
CID 162782595
tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 86729207
tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate
CID 146423956
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate (CID 163210492) is tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate?
The InChIKey is LGWPMCRHEKATQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-12(2,3)22-11(19)16-8-13(9-16,4-5-14)17-7-10(6-15-17)18(20)21/h6-7H,4,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 163210492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).