3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C17H26N6O2 — CID 72931567

IUPAC3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C17H26N6O2/c1-3-25-12-7-16(24)22-10-5-14(6-11-22)17-20-19-15(21(17)2)13-23-9-4-8-18-23/h4,8-9,14H,3,5-7,10-13H2,1-2H3
InChIKeyHKCXYCYNOAUVNN-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.19
Rot. Bonds7

About 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 72931567) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID72931567
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C17H26N6O2/c1-3-25-12-7-16(24)22-10-5-14(6-11-22)17-20-19-15(21(17)2)13-23-9-4-8-18-23/h4,8-9,14H,3,5-7,10-13H2,1-2H3
InChIKeyHKCXYCYNOAUVNN-UHFFFAOYSA-N
XLogP1.19
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 72931567) is 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCOCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1.
What is the InChIKey of 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is HKCXYCYNOAUVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-3-25-12-7-16(24)22-10-5-14(6-11-22)17-20-19-15(21(17)2)13-23-9-4-8-18-23/h4,8-9,14H,3,5-7,10-13H2,1-2H3.
What are the key properties of 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 346.44 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72931567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).