1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

C20H24N6O2 — CID 118738222

IUPAC1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESCc1cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIInChI=1S/C20H24N6O2/c1-14-12-17(25(2)24-14)20-21-19(22-23-20)16-10-6-7-11-26(16)18(27)13-28-15-8-4-3-5-9-15/h3-5,8-9,12,16H,6-7,10-11,13H2,1-2H3,(H,21,22,23)/t16-/m1/s1
InChIKeyXICJCDGEJSUKCI-MRXNPFEDSA-N
MW380.45 g/mol
LogP2.65
Rot. Bonds5

About 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 118738222) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID118738222
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESCc1cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIInChI=1S/C20H24N6O2/c1-14-12-17(25(2)24-14)20-21-19(22-23-20)16-10-6-7-11-26(16)18(27)13-28-15-8-4-3-5-9-15/h3-5,8-9,12,16H,6-7,10-11,13H2,1-2H3,(H,21,22,23)/t16-/m1/s1
InChIKeyXICJCDGEJSUKCI-MRXNPFEDSA-N
XLogP2.65
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 118738222) is 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is Cc1cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1.
What is the InChIKey of 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is XICJCDGEJSUKCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-14-12-17(25(2)24-14)20-21-19(22-23-20)16-10-6-7-11-26(16)18(27)13-28-15-8-4-3-5-9-15/h3-5,8-9,12,16H,6-7,10-11,13H2,1-2H3,(H,21,22,23)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 380.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 118738222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).