ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C15H12ClN3O4 — CID 67480416

IUPACethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(=O)[nH]n2c(=O)cc(-c3cccc(Cl)c3)[nH]c12
InChIInChI=1S/C15H12ClN3O4/c1-2-23-15(22)12-13-17-10(8-4-3-5-9(16)6-8)7-11(20)19(13)18-14(12)21/h3-7,17H,2H2,1H3,(H,18,21)
InChIKeyCKDBPUAQCGGGBH-UHFFFAOYSA-N
MW333.73 g/mol
LogP1.81
Rot. Bonds3

About ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67480416) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67480416
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Nameethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(=O)[nH]n2c(=O)cc(-c3cccc(Cl)c3)[nH]c12
InChIInChI=1S/C15H12ClN3O4/c1-2-23-15(22)12-13-17-10(8-4-3-5-9(16)6-8)7-11(20)19(13)18-14(12)21/h3-7,17H,2H2,1H3,(H,18,21)
InChIKeyCKDBPUAQCGGGBH-UHFFFAOYSA-N
XLogP1.81
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67480416) is ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(=O)[nH]n2c(=O)cc(-c3cccc(Cl)c3)[nH]c12.
What is the InChIKey of ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CKDBPUAQCGGGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-2-23-15(22)12-13-17-10(8-4-3-5-9(16)6-8)7-11(20)19(13)18-14(12)21/h3-7,17H,2H2,1H3,(H,18,21).
What are the key properties of ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67480416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).