1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid

C13H18N2O3S — CID 79894303

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2CCOC3(CCSCC3)C2)n1
InChIInChI=1S/C13H18N2O3S/c16-12(17)11-1-5-15(14-11)10-2-6-18-13(9-10)3-7-19-8-4-13/h1,5,10H,2-4,6-9H2,(H,16,17)
InChIKeyXISYCQDHYOMYGR-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.20
Rot. Bonds2

About 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid (PubChem CID 79894303) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
PubChem CID79894303
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2CCOC3(CCSCC3)C2)n1
InChIInChI=1S/C13H18N2O3S/c16-12(17)11-1-5-15(14-11)10-2-6-18-13(9-10)3-7-19-8-4-13/h1,5,10H,2-4,6-9H2,(H,16,17)
InChIKeyXISYCQDHYOMYGR-UHFFFAOYSA-N
XLogP2.20
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
CID 79893998
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344151
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
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-3-amine
CID 79903246
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026
4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79908715
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331
2-[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)piperidin-3-yl]acetic acid
CID 79901134
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid (CID 79894303) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(C2CCOC3(CCSCC3)C2)n1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is XISYCQDHYOMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-12(17)11-1-5-15(14-11)10-2-6-18-13(9-10)3-7-19-8-4-13/h1,5,10H,2-4,6-9H2,(H,16,17).
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 79894303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).