tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C14H21F3N4O2 — CID 166833831

IUPACtert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-13(2,3)23-12(22)20-6-4-9(5-7-20)21-10(14(15,16)17)8-11(18)19-21/h8-9H,4-7H2,1-3H3,(H2,18,19)
InChIKeyVHQAQLACNPQQSM-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.06
Rot. Bonds1

About tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 166833831) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID166833831
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-13(2,3)23-12(22)20-6-4-9(5-7-20)21-10(14(15,16)17)8-11(18)19-21/h8-9H,4-7H2,1-3H3,(H2,18,19)
InChIKeyVHQAQLACNPQQSM-UHFFFAOYSA-N
XLogP3.06
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 166833831) is tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is VHQAQLACNPQQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-13(2,3)23-12(22)20-6-4-9(5-7-20)21-10(14(15,16)17)8-11(18)19-21/h8-9H,4-7H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166833831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).