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

C17H23F3N6O2 — CID 121020429

IUPAC2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C17H23F3N6O2/c1-10-13(11(2)22-21-10)4-5-14(27)25-8-6-12(7-9-25)26-16(28)24(3)15(23-26)17(18,19)20/h12H,4-9H2,1-3H3,(H,21,22)
InChIKeyCDSVOMSFBIDFJF-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.74
Rot. Bonds4

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

2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 121020429) has the molecular formula C17H23F3N6O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID121020429
Molecular FormulaC17H23F3N6O2
Molecular Weight400.41 g/mol
Exact Mass400.18
IUPAC Name2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C17H23F3N6O2/c1-10-13(11(2)22-21-10)4-5-14(27)25-8-6-12(7-9-25)26-16(28)24(3)15(23-26)17(18,19)20/h12H,4-9H2,1-3H3,(H,21,22)
InChIKeyCDSVOMSFBIDFJF-UHFFFAOYSA-N
XLogP1.74
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 121020429) is 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is CDSVOMSFBIDFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O2/c1-10-13(11(2)22-21-10)4-5-14(27)25-8-6-12(7-9-25)26-16(28)24(3)15(23-26)17(18,19)20/h12H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 400.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121020429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).