4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one

C20H27N3O2 — CID 130360220

IUPAC4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one
SMILESCC(=O)CCC1CCCC[C@@H]1CCOc1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C20H27N3O2/c1-15(24)6-7-16-4-2-3-5-17(16)11-13-25-18-8-9-19(21-14-18)20-10-12-22-23-20/h8-10,12,14,16-17H,2-7,11,13H2,1H3,(H,22,23)/t16?,17-/m1/s1
InChIKeyBGWODQKQZYRDHL-ZYMOGRSISA-N
MW341.45 g/mol
LogP4.42
Rot. Bonds8

About 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one

4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one (PubChem CID 130360220) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one
PubChem CID130360220
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one
SMILESCC(=O)CCC1CCCC[C@@H]1CCOc1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C20H27N3O2/c1-15(24)6-7-16-4-2-3-5-17(16)11-13-25-18-8-9-19(21-14-18)20-10-12-22-23-20/h8-10,12,14,16-17H,2-7,11,13H2,1H3,(H,22,23)/t16?,17-/m1/s1
InChIKeyBGWODQKQZYRDHL-ZYMOGRSISA-N
XLogP4.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one?
The IUPAC name of 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one (CID 130360220) is 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one?
The canonical SMILES for 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one is CC(=O)CCC1CCCC[C@@H]1CCOc1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one?
The InChIKey is BGWODQKQZYRDHL-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15(24)6-7-16-4-2-3-5-17(16)11-13-25-18-8-9-19(21-14-18)20-10-12-22-23-20/h8-10,12,14,16-17H,2-7,11,13H2,1H3,(H,22,23)/t16?,17-/m1/s1.
What are the key properties of 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one?
4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one has a molecular weight of 341.45 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one is sourced from PubChem (CID 130360220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).