5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C17H26N6O2 — CID 91914737

IUPAC5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1nccc1C(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C17H26N6O2/c1-5-22-14(8-9-18-22)16(24)21-10-6-7-13(11-21)15-19-20(4)17(25)23(15)12(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyDAMCYEGDGMXIJF-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.40
Rot. Bonds4

About 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 91914737) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID91914737
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1nccc1C(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C17H26N6O2/c1-5-22-14(8-9-18-22)16(24)21-10-6-7-13(11-21)15-19-20(4)17(25)23(15)12(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyDAMCYEGDGMXIJF-UHFFFAOYSA-N
XLogP1.40
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 91914737) is 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CCn1nccc1C(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1.
What is the InChIKey of 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is DAMCYEGDGMXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-5-22-14(8-9-18-22)16(24)21-10-6-7-13(11-21)15-19-20(4)17(25)23(15)12(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3.
What are the key properties of 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 346.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 91914737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).