3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C13H16F2N6O2 — CID 164636596

IUPAC3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)nn1C(F)F
InChIInChI=1S/C13H16F2N6O2/c1-7-6-8(19-21(7)12(14)15)11(22)20-5-3-2-4-9(20)10-16-13(23)18-17-10/h6,9,12H,2-5H2,1H3,(H2,16,17,18,23)/t9-/m0/s1
InChIKeyUTVQCEFOZHGTHC-VIFPVBQESA-N
MW326.31 g/mol
LogP1.37
Rot. Bonds3

About 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 164636596) has the molecular formula C13H16F2N6O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID164636596
Molecular FormulaC13H16F2N6O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)nn1C(F)F
InChIInChI=1S/C13H16F2N6O2/c1-7-6-8(19-21(7)12(14)15)11(22)20-5-3-2-4-9(20)10-16-13(23)18-17-10/h6,9,12H,2-5H2,1H3,(H2,16,17,18,23)/t9-/m0/s1
InChIKeyUTVQCEFOZHGTHC-VIFPVBQESA-N
XLogP1.37
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 164636596) is 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1cc(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)nn1C(F)F.
What is the InChIKey of 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UTVQCEFOZHGTHC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F2N6O2/c1-7-6-8(19-21(7)12(14)15)11(22)20-5-3-2-4-9(20)10-16-13(23)18-17-10/h6,9,12H,2-5H2,1H3,(H2,16,17,18,23)/t9-/m0/s1.
What are the key properties of 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 326.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 164636596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).