3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one

C15H19F3N4O — CID 167824124

IUPAC3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCC(C)(C)n1cc(CNc2cccn(CC(F)(F)F)c2=O)cn1
InChIInChI=1S/C15H19F3N4O/c1-14(2,3)22-9-11(8-20-22)7-19-12-5-4-6-21(13(12)23)10-15(16,17)18/h4-6,8-9,19H,7,10H2,1-3H3
InChIKeyMKEFURYUPFCFET-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.97
Rot. Bonds4

About 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one

3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 167824124) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one
PubChem CID167824124
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCC(C)(C)n1cc(CNc2cccn(CC(F)(F)F)c2=O)cn1
InChIInChI=1S/C15H19F3N4O/c1-14(2,3)22-9-11(8-20-22)7-19-12-5-4-6-21(13(12)23)10-15(16,17)18/h4-6,8-9,19H,7,10H2,1-3H3
InChIKeyMKEFURYUPFCFET-UHFFFAOYSA-N
XLogP2.97
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The IUPAC name of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 167824124) is 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one.
What is the SMILES notation for 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The canonical SMILES for 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one is CC(C)(C)n1cc(CNc2cccn(CC(F)(F)F)c2=O)cn1.
What is the InChIKey of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The InChIKey is MKEFURYUPFCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-14(2,3)22-9-11(8-20-22)7-19-12-5-4-6-21(13(12)23)10-15(16,17)18/h4-6,8-9,19H,7,10H2,1-3H3.
What are the key properties of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 328.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 167824124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).