2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C15H19F3N6O2 — CID 122268733

IUPAC2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1n[nH]c(C)c1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C15H19F3N6O2/c1-8-11(9(2)20-19-8)12(25)23-6-4-10(5-7-23)24-14(26)22(3)13(21-24)15(16,17)18/h10H,4-7H2,1-3H3,(H,19,20)
InChIKeyJMXXFUFHPKZCEG-UHFFFAOYSA-N
MW372.35 g/mol
LogP1.42
Rot. Bonds2

About 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268733) has the molecular formula C15H19F3N6O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268733
Molecular FormulaC15H19F3N6O2
Molecular Weight372.35 g/mol
Exact Mass372.15
IUPAC Name2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1n[nH]c(C)c1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C15H19F3N6O2/c1-8-11(9(2)20-19-8)12(25)23-6-4-10(5-7-23)24-14(26)22(3)13(21-24)15(16,17)18/h10H,4-7H2,1-3H3,(H,19,20)
InChIKeyJMXXFUFHPKZCEG-UHFFFAOYSA-N
XLogP1.42
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268733) is 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1n[nH]c(C)c1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is JMXXFUFHPKZCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O2/c1-8-11(9(2)20-19-8)12(25)23-6-4-10(5-7-23)24-14(26)22(3)13(21-24)15(16,17)18/h10H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 372.35 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).