5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid

C18H21N3O3 — CID 166282955

IUPAC5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-n3cccn3)cc2)C2(CCC2)CO1
InChIInChI=1S/C18H21N3O3/c22-17(23)16-12-20(18(13-24-16)7-1-8-18)11-14-3-5-15(6-4-14)21-10-2-9-19-21/h2-6,9-10,16H,1,7-8,11-13H2,(H,22,23)
InChIKeyLCQJSWYAOBDRNU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.08
Rot. Bonds4

About 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid

5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 166282955) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid
PubChem CID166282955
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-n3cccn3)cc2)C2(CCC2)CO1
InChIInChI=1S/C18H21N3O3/c22-17(23)16-12-20(18(13-24-16)7-1-8-18)11-14-3-5-15(6-4-14)21-10-2-9-19-21/h2-6,9-10,16H,1,7-8,11-13H2,(H,22,23)
InChIKeyLCQJSWYAOBDRNU-UHFFFAOYSA-N
XLogP2.08
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid (CID 166282955) is 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid is O=C(O)C1CN(Cc2ccc(-n3cccn3)cc2)C2(CCC2)CO1.
What is the InChIKey of 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is LCQJSWYAOBDRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(23)16-12-20(18(13-24-16)7-1-8-18)11-14-3-5-15(6-4-14)21-10-2-9-19-21/h2-6,9-10,16H,1,7-8,11-13H2,(H,22,23).
What are the key properties of 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid?
5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 166282955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).