diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate

C13H13ClN3O4+ — CID 59635523

IUPACdiethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=CC(Cl)=NC2=C[C+]=NN21
InChIInChI=1S/C13H13ClN3O4/c1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)16-10-5-6-15-17(8)10/h5,7,11H,3-4H2,1-2H3/q+1
InChIKeyZYRVYYANZWDLNE-UHFFFAOYSA-N
MW310.72 g/mol
LogP1.28
Rot. Bonds5

About diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate

diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate (PubChem CID 59635523) has the molecular formula C13H13ClN3O4+ and a molecular weight of 310.72 g/mol. Its IUPAC name is diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate
PubChem CID59635523
Molecular FormulaC13H13ClN3O4+
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Namediethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=CC(Cl)=NC2=C[C+]=NN21
InChIInChI=1S/C13H13ClN3O4/c1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)16-10-5-6-15-17(8)10/h5,7,11H,3-4H2,1-2H3/q+1
InChIKeyZYRVYYANZWDLNE-UHFFFAOYSA-N
XLogP1.28
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[7-Chloro-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
CID 82271653
7-Chloro-5-ethoxycarbonylmethyl-s-triazolo[1,5-a]pyrimidine
CID 19989192
Diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate
CID 59635488
Diethyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)propanedioate
CID 59635517
2-(6-Chloro-2-methylpyrimidin-4-yl)malonic acid dimethyl ester
CID 86642125
Methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 86674708
Methyl 2-(7-chloro-5-methyl-2-propylpyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 86674709
Methyl 2-(7-chloro-5-methyl-2-propylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
CID 86674714
Methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-4-methoxybutanoate
CID 86674724
2-(6-Chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid
CID 87510487
Ethyl 2-(7-chlorotriazolo[1,5-a]pyrimidin-5-yl)acetate
CID 88499153
Ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate
CID 89011930

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate?
The IUPAC name of diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate (CID 59635523) is diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1=CC(Cl)=NC2=C[C+]=NN21.
What is the InChIKey of diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate?
The InChIKey is ZYRVYYANZWDLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN3O4/c1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)16-10-5-6-15-17(8)10/h5,7,11H,3-4H2,1-2H3/q+1.
What are the key properties of diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate?
diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate has a molecular weight of 310.72 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate is sourced from PubChem (CID 59635523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).