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

C23H28N6O3 — CID 123835114

IUPACethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C23H28N6O3/c1-3-32-21(30)17-10-24-28(12-17)22-26-18-11-25-29(19(18)20(27-22)31-2)13-23-7-14-4-15(8-23)6-16(5-14)9-23/h10-12,14-16H,3-9,13H2,1-2H3
InChIKeyABNMMMBMAFNBOW-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123835114) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123835114
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Nameethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C23H28N6O3/c1-3-32-21(30)17-10-24-28(12-17)22-26-18-11-25-29(19(18)20(27-22)31-2)13-23-7-14-4-15(8-23)6-16(5-14)9-23/h10-12,14-16H,3-9,13H2,1-2H3
InChIKeyABNMMMBMAFNBOW-UHFFFAOYSA-N
XLogP3.41
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[7-methoxy-1-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204
ethyl 1-[1-[2-(4-chlorophenoxy)-2-methylpropyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123965546
tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 118323913
ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123791537
ethyl 1-[7-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123156177
ethyl 1-[7-methoxy-1-[2-(4-phenylphenoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123861116
ethyl 1-[1-[(2S)-hexan-2-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123441968
ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123605988
ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123326315
ethyl 1-[7-methoxy-1-[2-methyl-1-(4-methylphenyl)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123902523
ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123292065
ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 158441306

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123835114) is ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC34CC5CC(CC(C5)C3)C4)n2)c1.
What is the InChIKey of ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is ABNMMMBMAFNBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-32-21(30)17-10-24-28(12-17)22-26-18-11-25-29(19(18)20(27-22)31-2)13-23-7-14-4-15(8-23)6-16(5-14)9-23/h10-12,14-16H,3-9,13H2,1-2H3.
What are the key properties of ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).