6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C17H20N4O3 — CID 119174899

IUPAC6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc2ncc(C(=O)N3CCC4(CC3)CC4C(=O)O)c(C)n2n1
InChIInChI=1S/C17H20N4O3/c1-10-7-14-18-9-12(11(2)21(14)19-10)15(22)20-5-3-17(4-6-20)8-13(17)16(23)24/h7,9,13H,3-6,8H2,1-2H3,(H,23,24)
InChIKeyMLKXGHIFDMWNGH-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.67
Rot. Bonds2

About 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174899) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174899
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc2ncc(C(=O)N3CCC4(CC3)CC4C(=O)O)c(C)n2n1
InChIInChI=1S/C17H20N4O3/c1-10-7-14-18-9-12(11(2)21(14)19-10)15(22)20-5-3-17(4-6-20)8-13(17)16(23)24/h7,9,13H,3-6,8H2,1-2H3,(H,23,24)
InChIKeyMLKXGHIFDMWNGH-UHFFFAOYSA-N
XLogP1.67
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174899) is 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1cc2ncc(C(=O)N3CCC4(CC3)CC4C(=O)O)c(C)n2n1.
What is the InChIKey of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is MLKXGHIFDMWNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10-7-14-18-9-12(11(2)21(14)19-10)15(22)20-5-3-17(4-6-20)8-13(17)16(23)24/h7,9,13H,3-6,8H2,1-2H3,(H,23,24).
What are the key properties of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).