N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide

C15H22F3N3O2 — CID 87088016

IUPACN-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1cc(NC(=O)C(F)(F)F)n(CC2CCOCC2)n1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)11-8-12(19-13(22)15(16,17)18)21(20-11)9-10-4-6-23-7-5-10/h8,10H,4-7,9H2,1-3H3,(H,19,22)
InChIKeyHYKRBHASJZEJTD-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.11
Rot. Bonds3

About N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide

N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 87088016) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID87088016
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC NameN-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1cc(NC(=O)C(F)(F)F)n(CC2CCOCC2)n1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)11-8-12(19-13(22)15(16,17)18)21(20-11)9-10-4-6-23-7-5-10/h8,10H,4-7,9H2,1-3H3,(H,19,22)
InChIKeyHYKRBHASJZEJTD-UHFFFAOYSA-N
XLogP3.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide (CID 87088016) is N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide is CC(C)(C)c1cc(NC(=O)C(F)(F)F)n(CC2CCOCC2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HYKRBHASJZEJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)11-8-12(19-13(22)15(16,17)18)21(20-11)9-10-4-6-23-7-5-10/h8,10H,4-7,9H2,1-3H3,(H,19,22).
What are the key properties of N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 333.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(oxan-4-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87088016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).