5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C11H11N3O4 — CID 70296924

IUPAC5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(C(=O)O)n2ncc(C3OC(C)O3)c2n1
InChIInChI=1S/C11H11N3O4/c1-5-3-8(10(15)16)14-9(13-5)7(4-12-14)11-17-6(2)18-11/h3-4,6,11H,1-2H3,(H,15,16)
InChIKeyJQPSPBBZYWYNFW-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.13
Rot. Bonds2

About 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 70296924) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID70296924
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(C(=O)O)n2ncc(C3OC(C)O3)c2n1
InChIInChI=1S/C11H11N3O4/c1-5-3-8(10(15)16)14-9(13-5)7(4-12-14)11-17-6(2)18-11/h3-4,6,11H,1-2H3,(H,15,16)
InChIKeyJQPSPBBZYWYNFW-UHFFFAOYSA-N
XLogP1.13
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 70296924) is 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1cc(C(=O)O)n2ncc(C3OC(C)O3)c2n1.
What is the InChIKey of 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is JQPSPBBZYWYNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-5-3-8(10(15)16)14-9(13-5)7(4-12-14)11-17-6(2)18-11/h3-4,6,11H,1-2H3,(H,15,16).
What are the key properties of 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methyl-1,3-dioxetan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70296924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).