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

C18H21FN6O3 — CID 123172248

IUPACethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCCCC2)c1
InChIInChI=1S/C18H21FN6O3/c1-3-28-17(26)11-9-20-24(10-11)18-21-13-14(16(22-18)27-2)25(23-15(13)19)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3
InChIKeyVBGSCEUHZXKMLG-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.84
Rot. Bonds5

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

ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (PubChem CID 123172248) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
PubChem CID123172248
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Nameethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCCCC2)c1
InChIInChI=1S/C18H21FN6O3/c1-3-28-17(26)11-9-20-24(10-11)18-21-13-14(16(22-18)27-2)25(23-15(13)19)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3
InChIKeyVBGSCEUHZXKMLG-UHFFFAOYSA-N
XLogP2.84
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (CID 123172248) is ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCCCC2)c1.
What is the InChIKey of ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The InChIKey is VBGSCEUHZXKMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c1-3-28-17(26)11-9-20-24(10-11)18-21-13-14(16(22-18)27-2)25(23-15(13)19)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3.
What are the key properties of ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 123172248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).