5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C8H11N3O2 — CID 90959314

IUPAC5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC1=NC2CC(C(=O)O)=NN2CC1
InChIInChI=1S/C8H11N3O2/c1-5-2-3-11-7(9-5)4-6(10-11)8(12)13/h7H,2-4H2,1H3,(H,12,13)
InChIKeySGGMXYNPRBAVTB-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.32
Rot. Bonds1

About 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 90959314) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID90959314
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC1=NC2CC(C(=O)O)=NN2CC1
InChIInChI=1S/C8H11N3O2/c1-5-2-3-11-7(9-5)4-6(10-11)8(12)13/h7H,2-4H2,1H3,(H,12,13)
InChIKeySGGMXYNPRBAVTB-UHFFFAOYSA-N
XLogP0.32
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 90959314) is 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CC1=NC2CC(C(=O)O)=NN2CC1.
What is the InChIKey of 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is SGGMXYNPRBAVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5-2-3-11-7(9-5)4-6(10-11)8(12)13/h7H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,3a,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 90959314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).