ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C12H15N3O3 — CID 86702932

IUPACethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(C)C)[nH]n2c1=O
InChIInChI=1S/C12H15N3O3/c1-4-18-12(17)8-6-13-10-5-9(7(2)3)14-15(10)11(8)16/h5-7,14H,4H2,1-3H3
InChIKeyJCOSLQOFRLBVIE-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.32
Rot. Bonds3

About ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 86702932) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID86702932
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(C)C)[nH]n2c1=O
InChIInChI=1S/C12H15N3O3/c1-4-18-12(17)8-6-13-10-5-9(7(2)3)14-15(10)11(8)16/h5-7,14H,4H2,1-3H3
InChIKeyJCOSLQOFRLBVIE-UHFFFAOYSA-N
XLogP1.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 86702932) is ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2cc(C(C)C)[nH]n2c1=O.
What is the InChIKey of ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is JCOSLQOFRLBVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-18-12(17)8-6-13-10-5-9(7(2)3)14-15(10)11(8)16/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 86702932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).