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

C14H21F3N4O — CID 97337700

IUPAC(4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1[nH]ncc1CN[C@H]1CC(=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)/t10-/m0/s1
InChIKeyLVBOVTOYZHUZDM-JTQLQIEISA-N
MW318.34 g/mol
LogP1.96
Rot. Bonds4

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

(4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 97337700) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID97337700
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name(4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1[nH]ncc1CN[C@H]1CC(=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)/t10-/m0/s1
InChIKeyLVBOVTOYZHUZDM-JTQLQIEISA-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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Related Compounds

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 56798039
2-{[(3-tert-butyl-1H-pyrazol-4-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one
CID 47331643
3-amino-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide
CID 54593500
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 56798038
1-[(2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 95582588
5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one
CID 169095640
N-[2-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]acetamide
CID 169746571
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 55227640
3,3,3-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide
CID 62039663
2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 62039882
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710950
4,4,4-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 65711772

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 97337700) is (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC(C)(C)c1[nH]ncc1CN[C@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is LVBOVTOYZHUZDM-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(4S)-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 (4S)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 97337700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).