2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

C14H20F3N3O2 — CID 130366464

IUPAC2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2cc(C(F)(F)F)cn2)CCN1C(=O)O
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)11-6-10(4-5-19(11)12(21)22)20-8-9(7-18-20)14(15,16)17/h7-8,10-11H,4-6H2,1-3H3,(H,21,22)
InChIKeyIXAABCZNLMWQQQ-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.63
Rot. Bonds1

About 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 130366464) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID130366464
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2cc(C(F)(F)F)cn2)CCN1C(=O)O
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)11-6-10(4-5-19(11)12(21)22)20-8-9(7-18-20)14(15,16)17/h7-8,10-11H,4-6H2,1-3H3,(H,21,22)
InChIKeyIXAABCZNLMWQQQ-UHFFFAOYSA-N
XLogP3.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 130366464) is 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(n2cc(C(F)(F)F)cn2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is IXAABCZNLMWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)11-6-10(4-5-19(11)12(21)22)20-8-9(7-18-20)14(15,16)17/h7-8,10-11H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 130366464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).