ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C26H30N6O3 — CID 118323910

IUPACethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(Cc2ccccc2)nn3CC2CCCCC2)c1
InChIInChI=1S/C26H30N6O3/c1-3-35-25(33)20-15-27-32(17-20)26-28-22-21(14-18-10-6-4-7-11-18)30-31(23(22)24(29-26)34-2)16-19-12-8-5-9-13-19/h4,6-7,10-11,15,17,19H,3,5,8-9,12-14,16H2,1-2H3
InChIKeyPWPVDIYNFNVTJH-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.37
Rot. Bonds8

About ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323910) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323910
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Nameethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(Cc2ccccc2)nn3CC2CCCCC2)c1
InChIInChI=1S/C26H30N6O3/c1-3-35-25(33)20-15-27-32(17-20)26-28-22-21(14-18-10-6-4-7-11-18)30-31(23(22)24(29-26)34-2)16-19-12-8-5-9-13-19/h4,6-7,10-11,15,17,19H,3,5,8-9,12-14,16H2,1-2H3
InChIKeyPWPVDIYNFNVTJH-UHFFFAOYSA-N
XLogP4.37
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

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-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123434701
ethyl 1-[1-(2-cyclopentylethyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123955539
ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123470443
ethyl 1-[7-methoxy-3-methyl-1-[(4-phenylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123595952
ethyl 1-[7-methoxy-1-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204
ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123605988
tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 118323913
ethyl 1-[7-methoxy-1-[2-(4-phenylphenoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123861116
ethyl 1-[7-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123156177
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323910) is ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(Cc2ccccc2)nn3CC2CCCCC2)c1.
What is the InChIKey of ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is PWPVDIYNFNVTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-3-35-25(33)20-15-27-32(17-20)26-28-22-21(14-18-10-6-4-7-11-18)30-31(23(22)24(29-26)34-2)16-19-12-8-5-9-13-19/h4,6-7,10-11,15,17,19H,3,5,8-9,12-14,16H2,1-2H3.
What are the key properties of ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 474.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).