diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate

C13H14ClN3O4 — CID 59635517

IUPACdiethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(Cl)n2nccc2n1
InChIInChI=1S/C13H14ClN3O4/c1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)17-10(16-8)5-6-15-17/h5-7,11H,3-4H2,1-2H3
InChIKeyDQVMQKBCLSDFAY-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.59
Rot. Bonds5

About diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate

diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate (PubChem CID 59635517) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate
PubChem CID59635517
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Namediethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(Cl)n2nccc2n1
InChIInChI=1S/C13H14ClN3O4/c1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)17-10(16-8)5-6-15-17/h5-7,11H,3-4H2,1-2H3
InChIKeyDQVMQKBCLSDFAY-UHFFFAOYSA-N
XLogP1.59
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate?
The IUPAC name of diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate (CID 59635517) is diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(Cl)n2nccc2n1.
What is the InChIKey of diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate?
The InChIKey is DQVMQKBCLSDFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)17-10(16-8)5-6-15-17/h5-7,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate?
diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate has a molecular weight of 311.73 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate is sourced from PubChem (CID 59635517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).