2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid

C9H6ClN3O4 — CID 141284061

IUPAC2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc(Cl)nc2ccnn12
InChIInChI=1S/C9H6ClN3O4/c10-5-3-4(7(8(14)15)9(16)17)13-6(12-5)1-2-11-13/h1-3,7H,(H,14,15)(H,16,17)
InChIKeySOAJVQGLEZSLLB-UHFFFAOYSA-N
MW255.62 g/mol
LogP0.64
Rot. Bonds3

About 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid

2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid (PubChem CID 141284061) has the molecular formula C9H6ClN3O4 and a molecular weight of 255.62 g/mol. Its IUPAC name is 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid.

Molecular Properties

Compound Name2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid
PubChem CID141284061
Molecular FormulaC9H6ClN3O4
Molecular Weight255.62 g/mol
Exact Mass255.00
IUPAC Name2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc(Cl)nc2ccnn12
InChIInChI=1S/C9H6ClN3O4/c10-5-3-4(7(8(14)15)9(16)17)13-6(12-5)1-2-11-13/h1-3,7H,(H,14,15)(H,16,17)
InChIKeySOAJVQGLEZSLLB-UHFFFAOYSA-N
XLogP0.64
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
2-[7-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]acetic acid
CID 84728496
2-[7-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]propanoic acid
CID 84729514
2,2-Difluoro-2-{pyrazolo[1,5-a]pyrimidin-2-yl}acetic acid
CID 165979712
2-(Pyrazolo[1,5-A]pyrimidin-2-YL)acetic acid
CID 49761509
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
diethyl 2-(5-chloro-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-yl)propanedioate
CID 59635523
Ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate
CID 89011930
4-(7-Chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
CID 90449946
ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 90946778
Ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 91515335

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid?
The IUPAC name of 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid (CID 141284061) is 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid.
What is the SMILES notation for 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid?
The canonical SMILES for 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid is O=C(O)C(C(=O)O)c1cc(Cl)nc2ccnn12.
What is the InChIKey of 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid?
The InChIKey is SOAJVQGLEZSLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4/c10-5-3-4(7(8(14)15)9(16)17)13-6(12-5)1-2-11-13/h1-3,7H,(H,14,15)(H,16,17).
What are the key properties of 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid?
2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid has a molecular weight of 255.62 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioic acid is sourced from PubChem (CID 141284061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).