2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C15H19F3N6O3 — CID 121020420

IUPAC2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOc1nn(C)cc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C15H19F3N6O3/c1-21-8-10(11(19-21)27-3)12(25)23-6-4-9(5-7-23)24-14(26)22(2)13(20-24)15(16,17)18/h8-9H,4-7H2,1-3H3
InChIKeyKDWRHUCFRWHORW-UHFFFAOYSA-N
MW388.35 g/mol
LogP0.82
Rot. Bonds3

About 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 121020420) has the molecular formula C15H19F3N6O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID121020420
Molecular FormulaC15H19F3N6O3
Molecular Weight388.35 g/mol
Exact Mass388.15
IUPAC Name2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOc1nn(C)cc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C15H19F3N6O3/c1-21-8-10(11(19-21)27-3)12(25)23-6-4-9(5-7-23)24-14(26)22(2)13(20-24)15(16,17)18/h8-9H,4-7H2,1-3H3
InChIKeyKDWRHUCFRWHORW-UHFFFAOYSA-N
XLogP0.82
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methoxy-1-methyl-1H-pyrazol-4-yl)(4-methylpiperidin-1-yl)methanone
CID 16925246
3-methoxy-1-methyl-N-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-1H-pyrazole-4-carboxamide
CID 71793271
3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 71796128
4-ethyl-3-(1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 71793162
1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 49718431
(4,4-difluoropiperidin-1-yl)(3-methoxy-1-methyl-1H-pyrazol-4-yl)methanone
CID 121184572
N-(4,4-difluorocyclohexyl)-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide
CID 122243091
3-{[1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943365
1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)piperidine
CID 134160468
N-[1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;hydroiodide
CID 137931404
N-[1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 137931405
5-fluoro-2-[4-(3-methoxy-1-methylpyrazole-4-carbonyl)piperazin-1-yl]-6-methyl-5H-pyrimidin-4-one
CID 168004167

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 121020420) is 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is COc1nn(C)cc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is KDWRHUCFRWHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O3/c1-21-8-10(11(19-21)27-3)12(25)23-6-4-9(5-7-23)24-14(26)22(2)13(20-24)15(16,17)18/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 388.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121020420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).