4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H21F3N4O — CID 75472285

IUPAC4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1[nH]ncc1CNC1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O/c1-13(2,3)12-9(6-19-20-12)5-18-10-4-11(22)21(7-10)8-14(15,16)17/h6,10,18H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyLVBOVTOYZHUZDM-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.96
Rot. Bonds4

About 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 75472285) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID75472285
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1[nH]ncc1CNC1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O/c1-13(2,3)12-9(6-19-20-12)5-18-10-4-11(22)21(7-10)8-14(15,16)17/h6,10,18H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyLVBOVTOYZHUZDM-UHFFFAOYSA-N
XLogP1.96
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 75472285) is 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC(C)(C)c1[nH]ncc1CNC1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is LVBOVTOYZHUZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-13(2,3)12-9(6-19-20-12)5-18-10-4-11(22)21(7-10)8-14(15,16)17/h6,10,18H,4-5,7-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 318.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 75472285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).