N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide

C14H20F3N3O2 — CID 87087467

IUPACN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1cc(NC(=O)C(F)(F)F)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)10-7-11(18-12(21)14(15,16)17)20(19-10)8-9-5-4-6-22-9/h7,9H,4-6,8H2,1-3H3,(H,18,21)/t9-/m1/s1
InChIKeyYKYISMUQSSQHOD-SECBINFHSA-N
MW319.33 g/mol
LogP2.86
Rot. Bonds3

About N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide

N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 87087467) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID87087467
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC NameN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1cc(NC(=O)C(F)(F)F)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)10-7-11(18-12(21)14(15,16)17)20(19-10)8-9-5-4-6-22-9/h7,9H,4-6,8H2,1-3H3,(H,18,21)/t9-/m1/s1
InChIKeyYKYISMUQSSQHOD-SECBINFHSA-N
XLogP2.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide
CID 6489269
N-(5-tert-butyl-2-methylpyrazol-3-yl)-2,2,2-trifluoroacetamide
CID 57792258
n-(3-Tert-butyl-1-(cyclopropylmethyl)-1h-pyrazol-5-yl)-2,2,2-trifluoroacetamide
CID 59866003
3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-amine
CID 66698219
N-(5-tert-butyl-2-pentylpyrazol-3-yl)-2,2,2-trifluoroacetamide
CID 87087462
N-[5-tert-butyl-2-(cyclopentylmethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 87087487
N-[5-tert-butyl-2-(3-methoxypropyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 87087492
N-[5-tert-butyl-2-(cyclobutylmethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 87087510
N-(5-tert-butyl-2-propylpyrazol-3-yl)-2,2,2-trifluoroacetamide
CID 87087517
N-[5-tert-butyl-2-(oxan-4-ylmethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 87088016
N-(5-tert-butyl-2-propylpyrazol-3-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87113855
n-(3-Tert-butyl-1-butyl-1h-pyrazol-5-yl)-2,2,2-trifluoroacetamide
CID 87113860

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide (CID 87087467) is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide is CC(C)(C)c1cc(NC(=O)C(F)(F)F)n(C[C@H]2CCCO2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YKYISMUQSSQHOD-SECBINFHSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)10-7-11(18-12(21)14(15,16)17)20(19-10)8-9-5-4-6-22-9/h7,9H,4-6,8H2,1-3H3,(H,18,21)/t9-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide?
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 319.33 g/mol, XLogP of 2.86, 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-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87087467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).