ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate

C13H16ClFN4O3 — CID 151816331

IUPACethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1nc(F)c2nc(Cl)nc(OC)c21
InChIInChI=1S/C13H16ClFN4O3/c1-3-22-8(20)6-4-5-7-19-10-9(11(15)18-19)16-13(14)17-12(10)21-2/h3-7H2,1-2H3
InChIKeySBRFKTRPUFRJCT-UHFFFAOYSA-N
MW330.75 g/mol
LogP2.36
Rot. Bonds7

About ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate

ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate (PubChem CID 151816331) has the molecular formula C13H16ClFN4O3 and a molecular weight of 330.75 g/mol. Its IUPAC name is ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate
PubChem CID151816331
Molecular FormulaC13H16ClFN4O3
Molecular Weight330.75 g/mol
Exact Mass330.09
IUPAC Nameethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1nc(F)c2nc(Cl)nc(OC)c21
InChIInChI=1S/C13H16ClFN4O3/c1-3-22-8(20)6-4-5-7-19-10-9(11(15)18-19)16-13(14)17-12(10)21-2/h3-7H2,1-2H3
InChIKeySBRFKTRPUFRJCT-UHFFFAOYSA-N
XLogP2.36
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate?
The IUPAC name of ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate (CID 151816331) is ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate is CCOC(=O)CCCCn1nc(F)c2nc(Cl)nc(OC)c21.
What is the InChIKey of ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate?
The InChIKey is SBRFKTRPUFRJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O3/c1-3-22-8(20)6-4-5-7-19-10-9(11(15)18-19)16-13(14)17-12(10)21-2/h3-7H2,1-2H3.
What are the key properties of ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate?
ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate has a molecular weight of 330.75 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate is sourced from PubChem (CID 151816331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).