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

C18H24N6O3 — CID 123232794

IUPACethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC(CC)CC)n2)c1
InChIInChI=1S/C18H24N6O3/c1-5-12(6-2)10-23-15-14(9-20-23)21-18(22-16(15)26-4)24-11-13(8-19-24)17(25)27-7-3/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyWRIJLKSIEVQZRE-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.63
Rot. Bonds8

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

ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123232794) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123232794
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Nameethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC(CC)CC)n2)c1
InChIInChI=1S/C18H24N6O3/c1-5-12(6-2)10-23-15-14(9-20-23)21-18(22-16(15)26-4)24-11-13(8-19-24)17(25)27-7-3/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyWRIJLKSIEVQZRE-UHFFFAOYSA-N
XLogP2.63
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.63
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-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123232794) is ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC(CC)CC)n2)c1.
What is the InChIKey of ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is WRIJLKSIEVQZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-5-12(6-2)10-23-15-14(9-20-23)21-18(22-16(15)26-4)24-11-13(8-19-24)17(25)27-7-3/h8-9,11-12H,5-7,10H2,1-4H3.
What are the key properties of ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123232794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).