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

C20H24F2N6O3 — CID 123470443

IUPACethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C)nn3CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C20H24F2N6O3/c1-4-31-18(29)14-9-23-28(11-14)19-24-15-12(2)26-27(16(15)17(25-19)30-3)10-13-5-7-20(21,22)8-6-13/h9,11,13H,4-8,10H2,1-3H3
InChIKeyXDOUKWAXBPMXRN-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.33
Rot. Bonds6

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

ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123470443) has the molecular formula C20H24F2N6O3 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123470443
Molecular FormulaC20H24F2N6O3
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Nameethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C)nn3CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C20H24F2N6O3/c1-4-31-18(29)14-9-23-28(11-14)19-24-15-12(2)26-27(16(15)17(25-19)30-3)10-13-5-7-20(21,22)8-6-13/h9,11,13H,4-8,10H2,1-3H3
InChIKeyXDOUKWAXBPMXRN-UHFFFAOYSA-N
XLogP3.33
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123434701
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-[3-benzyl-1-(cyclohexylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323910
ethyl 1-[1-(2-cyclopentylethyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123955539
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
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-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159658678
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-[1-[(2S)-hexan-2-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123441968

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123470443) is ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C)nn3CC2CCC(F)(F)CC2)c1.
What is the InChIKey of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is XDOUKWAXBPMXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O3/c1-4-31-18(29)14-9-23-28(11-14)19-24-15-12(2)26-27(16(15)17(25-19)30-3)10-13-5-7-20(21,22)8-6-13/h9,11,13H,4-8,10H2,1-3H3.
What are the key properties of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123470443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).