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

C13H19N3O4 — CID 107344331

IUPAC4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
SMILESNc1cn(C2CCOC3(CCOCC3)C2)nc1C(=O)O
InChIInChI=1S/C13H19N3O4/c14-10-8-16(15-11(10)12(17)18)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7,14H2,(H,17,18)
InChIKeyOXLLLHYBALNSIE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.06
Rot. Bonds2

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

4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid (PubChem CID 107344331) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
PubChem CID107344331
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
SMILESNc1cn(C2CCOC3(CCOCC3)C2)nc1C(=O)O
InChIInChI=1S/C13H19N3O4/c14-10-8-16(15-11(10)12(17)18)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7,14H2,(H,17,18)
InChIKeyOXLLLHYBALNSIE-UHFFFAOYSA-N
XLogP1.06
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344151
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-3-amine
CID 79903246
3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid
CID 107460768
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
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
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
CID 79919425
1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid
CID 79901428
2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid
CID 107461399
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 79894303

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid (CID 107344331) is 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid is Nc1cn(C2CCOC3(CCOCC3)C2)nc1C(=O)O.
What is the InChIKey of 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is OXLLLHYBALNSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-10-8-16(15-11(10)12(17)18)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7,14H2,(H,17,18).
What are the key properties of 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid?
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).