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

C13H19N3O3S — CID 107344151

IUPAC4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
SMILESNc1cn(C2CCOC3(CCSCC3)C2)nc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c14-10-8-16(15-11(10)12(17)18)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7,14H2,(H,17,18)
InChIKeyOXGQDOQGPHORSY-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.78
Rot. Bonds2

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

4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid (PubChem CID 107344151) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
PubChem CID107344151
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
SMILESNc1cn(C2CCOC3(CCSCC3)C2)nc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c14-10-8-16(15-11(10)12(17)18)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7,14H2,(H,17,18)
InChIKeyOXGQDOQGPHORSY-UHFFFAOYSA-N
XLogP1.78
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 79894303
4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79908715
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
3,5-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-amine
CID 79903937
1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
CID 79893998
4-chloro-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903866
4-bromo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903564
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid (CID 107344151) is 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid is Nc1cn(C2CCOC3(CCSCC3)C2)nc1C(=O)O.
What is the InChIKey of 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is OXGQDOQGPHORSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-10-8-16(15-11(10)12(17)18)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7,14H2,(H,17,18).
What are the key properties of 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).