N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

C13H19F4N3O2 — CID 118784124

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)COCC(F)(F)C(F)F)[nH]n1
InChIInChI=1S/C13H19F4N3O2/c1-12(2,3)9-4-8(19-20-9)5-18-10(21)6-22-7-13(16,17)11(14)15/h4,11H,5-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFHDAVIXFNYRYSR-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.24
Rot. Bonds7

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (PubChem CID 118784124) has the molecular formula C13H19F4N3O2 and a molecular weight of 325.31 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
PubChem CID118784124
Molecular FormulaC13H19F4N3O2
Molecular Weight325.31 g/mol
Exact Mass325.14
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)COCC(F)(F)C(F)F)[nH]n1
InChIInChI=1S/C13H19F4N3O2/c1-12(2,3)9-4-8(19-20-9)5-18-10(21)6-22-7-13(16,17)11(14)15/h4,11H,5-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFHDAVIXFNYRYSR-UHFFFAOYSA-N
XLogP2.24
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (CID 118784124) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is CC(C)(C)c1cc(CNC(=O)COCC(F)(F)C(F)F)[nH]n1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The InChIKey is FHDAVIXFNYRYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4N3O2/c1-12(2,3)9-4-8(19-20-9)5-18-10(21)6-22-7-13(16,17)11(14)15/h4,11H,5-7H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide has a molecular weight of 325.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is sourced from PubChem (CID 118784124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).