tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

C15H20F3N3O3 — CID 155194465

IUPACtert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)(C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O3/c1-13(2,3)24-12(23)20-6-4-14(5-7-20,15(16,17)18)21-9-11(10-22)8-19-21/h8-10H,4-7H2,1-3H3
InChIKeyQZRACJQVBYENDU-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 155194465) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID155194465
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Nametert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)(C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O3/c1-13(2,3)24-12(23)20-6-4-14(5-7-20,15(16,17)18)21-9-11(10-22)8-19-21/h8-10H,4-7H2,1-3H3
InChIKeyQZRACJQVBYENDU-UHFFFAOYSA-N
XLogP2.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (CID 155194465) is tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is QZRACJQVBYENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-13(2,3)24-12(23)20-6-4-14(5-7-20,15(16,17)18)21-9-11(10-22)8-19-21/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 155194465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).