ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C17H21FN6O3 — CID 123179032

IUPACethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC(C)(C)C)c1
InChIInChI=1S/C17H21FN6O3/c1-6-27-15(25)10-7-19-23(8-10)16-20-11-12(14(21-16)26-5)24(22-13(11)18)9-17(2,3)4/h7-8H,6,9H2,1-5H3
InChIKeyFZWWZFRXHSXQAE-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.38
Rot. Bonds5

About ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123179032) has the molecular formula C17H21FN6O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123179032
Molecular FormulaC17H21FN6O3
Molecular Weight376.39 g/mol
Exact Mass376.17
IUPAC Nameethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC(C)(C)C)c1
InChIInChI=1S/C17H21FN6O3/c1-6-27-15(25)10-7-19-23(8-10)16-20-11-12(14(21-16)26-5)24(22-13(11)18)9-17(2,3)4/h7-8H,6,9H2,1-5H3
InChIKeyFZWWZFRXHSXQAE-UHFFFAOYSA-N
XLogP2.38
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123179032) is ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC(C)(C)C)c1.
What is the InChIKey of ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is FZWWZFRXHSXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O3/c1-6-27-15(25)10-7-19-23(8-10)16-20-11-12(14(21-16)26-5)24(22-13(11)18)9-17(2,3)4/h7-8H,6,9H2,1-5H3.
What are the key properties of ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123179032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).