ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C21H20N6O3 — CID 123605988

IUPACethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H]3CCc4ccccc43)n2)c1
InChIInChI=1S/C21H20N6O3/c1-3-30-20(28)14-10-22-26(12-14)21-24-16-11-23-27(18(16)19(25-21)29-2)17-9-8-13-6-4-5-7-15(13)17/h4-7,10-12,17H,3,8-9H2,1-2H3/t17-/m1/s1
InChIKeyKJPWXCUBRQZDKC-QGZVFWFLSA-N
MW404.43 g/mol
LogP2.73
Rot. Bonds5

About ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123605988) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123605988
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Nameethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H]3CCc4ccccc43)n2)c1
InChIInChI=1S/C21H20N6O3/c1-3-30-20(28)14-10-22-26(12-14)21-24-16-11-23-27(18(16)19(25-21)29-2)17-9-8-13-6-4-5-7-15(13)17/h4-7,10-12,17H,3,8-9H2,1-2H3/t17-/m1/s1
InChIKeyKJPWXCUBRQZDKC-QGZVFWFLSA-N
XLogP2.73
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[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-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123835114
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-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 158441306
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-[1-[(2S)-hexan-2-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123441968
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-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159927147
ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123363791
ethyl 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778122

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123605988) is ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H]3CCc4ccccc43)n2)c1.
What is the InChIKey of ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is KJPWXCUBRQZDKC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-3-30-20(28)14-10-22-26(12-14)21-24-16-11-23-27(18(16)19(25-21)29-2)17-9-8-13-6-4-5-7-15(13)17/h4-7,10-12,17H,3,8-9H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123605988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).