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

C12H12N3O2- — CID 5168610

IUPAC5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate
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)/p-1
InChIKeyXUPKASLYLOXEFB-UHFFFAOYSA-M
MW230.25 g/mol
LogP0.44
Rot. Bonds3

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

5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 5168610) has the molecular formula C12H12N3O2- and a molecular weight of 230.25 g/mol. Its IUPAC name is 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID5168610
Molecular FormulaC12H12N3O2-
Molecular Weight230.25 g/mol
Exact Mass230.09
IUPAC Name5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate
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)/p-1
InChIKeyXUPKASLYLOXEFB-UHFFFAOYSA-M
XLogP0.44
TPSA70.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-carboxylate?
The IUPAC name of 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 5168610) is 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate 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-carboxylate?
The InChIKey is XUPKASLYLOXEFB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 230.25 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 5168610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).