[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

C21H27N3O3 — CID 72919306

IUPAC[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCCC4O)[nH]n2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-15-5-7-16(8-6-15)17-14-18(23-22-17)20(26)24-11-9-21(10-12-24)19(25)4-3-13-27-21/h5-8,14,19,25H,2-4,9-13H2,1H3,(H,22,23)
InChIKeyOKHNHTTUFWATGY-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.79
Rot. Bonds3

About [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (PubChem CID 72919306) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
PubChem CID72919306
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCCC4O)[nH]n2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-15-5-7-16(8-6-15)17-14-18(23-22-17)20(26)24-11-9-21(10-12-24)19(25)4-3-13-27-21/h5-8,14,19,25H,2-4,9-13H2,1H3,(H,22,23)
InChIKeyOKHNHTTUFWATGY-UHFFFAOYSA-N
XLogP2.79
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (CID 72919306) is [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is CCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCCC4O)[nH]n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is OKHNHTTUFWATGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-15-5-7-16(8-6-15)17-14-18(23-22-17)20(26)24-11-9-21(10-12-24)19(25)4-3-13-27-21/h5-8,14,19,25H,2-4,9-13H2,1H3,(H,22,23).
What are the key properties of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 72919306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).