ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C21H28N6O3 — CID 123434701

IUPACethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C)nn3CCC2CCCCC2)c1
InChIInChI=1S/C21H28N6O3/c1-4-30-20(28)16-12-22-27(13-16)21-23-17-14(2)25-26(18(17)19(24-21)29-3)11-10-15-8-6-5-7-9-15/h12-13,15H,4-11H2,1-3H3
InChIKeyNVEPMFFLZOXVDP-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.48
Rot. Bonds7

About ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123434701) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123434701
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nameethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C)nn3CCC2CCCCC2)c1
InChIInChI=1S/C21H28N6O3/c1-4-30-20(28)16-12-22-27(13-16)21-23-17-14(2)25-26(18(17)19(24-21)29-3)11-10-15-8-6-5-7-9-15/h12-13,15H,4-11H2,1-3H3
InChIKeyNVEPMFFLZOXVDP-UHFFFAOYSA-N
XLogP3.48
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-(2-cyclopentylethyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123955539
ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323906
ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123470443
ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323910
ethyl 1-[7-methoxy-3-methyl-1-[(4-phenylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123595952
ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 160901250
1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137101516
tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 118323913
ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 160798250
ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123835114
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-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123434701) is ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C)nn3CCC2CCCCC2)c1.
What is the InChIKey of ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is NVEPMFFLZOXVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-4-30-20(28)16-12-22-27(13-16)21-23-17-14(2)25-26(18(17)19(24-21)29-3)11-10-15-8-6-5-7-9-15/h12-13,15H,4-11H2,1-3H3.
What are the key properties of ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123434701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).