ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate

C20H25FN6O3 — CID 123327772

IUPACethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCCCCCC2)c1
InChIInChI=1S/C20H25FN6O3/c1-3-30-19(28)13-11-22-26(12-13)20-23-15-16(18(24-20)29-2)27(25-17(15)21)14-9-7-5-4-6-8-10-14/h11-12,14H,3-10H2,1-2H3
InChIKeyFOFAKOIWTAMTCH-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.62
Rot. Bonds5

About ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate

ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (PubChem CID 123327772) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
PubChem CID123327772
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Nameethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCCCCCC2)c1
InChIInChI=1S/C20H25FN6O3/c1-3-30-19(28)13-11-22-26(12-13)20-23-15-16(18(24-20)29-2)27(25-17(15)21)14-9-7-5-4-6-8-10-14/h11-12,14H,3-10H2,1-2H3
InChIKeyFOFAKOIWTAMTCH-UHFFFAOYSA-N
XLogP3.62
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (CID 123327772) is ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCCCCCC2)c1.
What is the InChIKey of ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The InChIKey is FOFAKOIWTAMTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-3-30-19(28)13-11-22-26(12-13)20-23-15-16(18(24-20)29-2)27(25-17(15)21)14-9-7-5-4-6-8-10-14/h11-12,14H,3-10H2,1-2H3.
What are the key properties of ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 123327772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).