ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate

C17H17N3O3 — CID 2822084

IUPACethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2cc(C)nn2c1=O
InChIInChI=1S/C17H17N3O3/c1-3-23-17(22)14-11-19(10-13-7-5-4-6-8-13)15-9-12(2)18-20(15)16(14)21/h4-9,11H,3,10H2,1-2H3
InChIKeyPWFDYCKNIHDSOU-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.03
Rot. Bonds4

About ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2822084) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2822084
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2cc(C)nn2c1=O
InChIInChI=1S/C17H17N3O3/c1-3-23-17(22)14-11-19(10-13-7-5-4-6-8-13)15-9-12(2)18-20(15)16(14)21/h4-9,11H,3,10H2,1-2H3
InChIKeyPWFDYCKNIHDSOU-UHFFFAOYSA-N
XLogP2.03
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2822084) is ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)c2cc(C)nn2c1=O.
What is the InChIKey of ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PWFDYCKNIHDSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-23-17(22)14-11-19(10-13-7-5-4-6-8-13)15-9-12(2)18-20(15)16(14)21/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2822084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).