1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid

C13H18N2O3 — CID 79893998

IUPAC1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2CCOC3(CCCC3)C2)n1
InChIInChI=1S/C13H18N2O3/c16-12(17)11-3-7-15(14-11)10-4-8-18-13(9-10)5-1-2-6-13/h3,7,10H,1-2,4-6,8-9H2,(H,16,17)
InChIKeyNLQGZIZAOZKTEY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.25
Rot. Bonds2

About 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid

1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid (PubChem CID 79893998) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
PubChem CID79893998
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2CCOC3(CCCC3)C2)n1
InChIInChI=1S/C13H18N2O3/c16-12(17)11-3-7-15(14-11)10-4-8-18-13(9-10)5-1-2-6-13/h3,7,10H,1-2,4-6,8-9H2,(H,16,17)
InChIKeyNLQGZIZAOZKTEY-UHFFFAOYSA-N
XLogP2.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 79894303
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
CID 79919425
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-3-amine
CID 79903246
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344151
4-bromo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903564
4-chloro-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903866
4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79907677
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701
5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
CID 79920566

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid (CID 79893998) is 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(C2CCOC3(CCCC3)C2)n1.
What is the InChIKey of 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid?
The InChIKey is NLQGZIZAOZKTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12(17)11-3-7-15(14-11)10-4-8-18-13(9-10)5-1-2-6-13/h3,7,10H,1-2,4-6,8-9H2,(H,16,17).
What are the key properties of 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid?
1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 79893998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).