3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one

C17H28N6O — CID 56759649

IUPAC3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)n[nH]c1=O
InChIInChI=1S/C17H28N6O/c1-5-23-15(20-21-16(23)24)12-7-6-8-22(10-12)11-13-9-14(19-18-13)17(2,3)4/h9,12H,5-8,10-11H2,1-4H3,(H,18,19)(H,21,24)
InChIKeyMAQJLIABGFLMHC-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.99
Rot. Bonds4

About 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 56759649) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID56759649
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)n[nH]c1=O
InChIInChI=1S/C17H28N6O/c1-5-23-15(20-21-16(23)24)12-7-6-8-22(10-12)11-13-9-14(19-18-13)17(2,3)4/h9,12H,5-8,10-11H2,1-4H3,(H,18,19)(H,21,24)
InChIKeyMAQJLIABGFLMHC-UHFFFAOYSA-N
XLogP1.99
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 56759649) is 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(C2CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)n[nH]c1=O.
What is the InChIKey of 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is MAQJLIABGFLMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-5-23-15(20-21-16(23)24)12-7-6-8-22(10-12)11-13-9-14(19-18-13)17(2,3)4/h9,12H,5-8,10-11H2,1-4H3,(H,18,19)(H,21,24).
What are the key properties of 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 332.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56759649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).