ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C9H8BrN3O4 — CID 138112799

IUPACethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2cc(Br)nn2C1=O
InChIInChI=1S/C9H8BrN3O4/c1-2-17-9(16)6-7(14)11-5-3-4(10)12-13(5)8(6)15/h3,6H,2H2,1H3,(H,11,14)
InChIKeyALWMPPBTBOZRKO-UHFFFAOYSA-N
MW302.08 g/mol
LogP0.42
Rot. Bonds2

About ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 138112799) has the molecular formula C9H8BrN3O4 and a molecular weight of 302.08 g/mol. Its IUPAC name is ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID138112799
Molecular FormulaC9H8BrN3O4
Molecular Weight302.08 g/mol
Exact Mass300.97
IUPAC Nameethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2cc(Br)nn2C1=O
InChIInChI=1S/C9H8BrN3O4/c1-2-17-9(16)6-7(14)11-5-3-4(10)12-13(5)8(6)15/h3,6H,2H2,1H3,(H,11,14)
InChIKeyALWMPPBTBOZRKO-UHFFFAOYSA-N
XLogP0.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 138112799) is ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1C(=O)Nc2cc(Br)nn2C1=O.
What is the InChIKey of ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ALWMPPBTBOZRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O4/c1-2-17-9(16)6-7(14)11-5-3-4(10)12-13(5)8(6)15/h3,6H,2H2,1H3,(H,11,14).
What are the key properties of ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 302.08 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 138112799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).