N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C13H17F3N4O3 — CID 138027045

IUPACN-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)C2CCCN(CC(F)(F)F)C2=O)nn1C
InChIInChI=1S/C13H17F3N4O3/c1-19-10(23-2)6-9(18-19)17-11(21)8-4-3-5-20(12(8)22)7-13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H,17,18,21)
InChIKeyJHFLVQGDJFRGOL-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.17
Rot. Bonds4

About N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 138027045) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID138027045
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC NameN-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)C2CCCN(CC(F)(F)F)C2=O)nn1C
InChIInChI=1S/C13H17F3N4O3/c1-19-10(23-2)6-9(18-19)17-11(21)8-4-3-5-20(12(8)22)7-13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H,17,18,21)
InChIKeyJHFLVQGDJFRGOL-UHFFFAOYSA-N
XLogP1.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 138027045) is N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is COc1cc(NC(=O)C2CCCN(CC(F)(F)F)C2=O)nn1C.
What is the InChIKey of N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is JHFLVQGDJFRGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-19-10(23-2)6-9(18-19)17-11(21)8-4-3-5-20(12(8)22)7-13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H,17,18,21).
What are the key properties of N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 334.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 138027045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).