5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C12H13N3O2 — CID 3235916

IUPAC5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=CCc1c(C)nc2c(C(=O)O)cnn2c1C
InChIInChI=1S/C12H13N3O2/c1-4-5-9-7(2)14-11-10(12(16)17)6-13-15(11)8(9)3/h4,6H,1,5H2,2-3H3,(H,16,17)
InChIKeyXUPKASLYLOXEFB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.77
Rot. Bonds3

About 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 3235916) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID3235916
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=CCc1c(C)nc2c(C(=O)O)cnn2c1C
InChIInChI=1S/C12H13N3O2/c1-4-5-9-7(2)14-11-10(12(16)17)6-13-15(11)8(9)3/h4,6H,1,5H2,2-3H3,(H,16,17)
InChIKeyXUPKASLYLOXEFB-UHFFFAOYSA-N
XLogP1.77
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 3235916) is 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C=CCc1c(C)nc2c(C(=O)O)cnn2c1C.
What is the InChIKey of 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is XUPKASLYLOXEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-4-5-9-7(2)14-11-10(12(16)17)6-13-15(11)8(9)3/h4,6H,1,5H2,2-3H3,(H,16,17).
What are the key properties of 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 3235916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).