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

C21H21FN6O3 — CID 123363791

IUPACethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(C)c3ccc(F)c(C)c3)n2)c1
InChIInChI=1S/C21H21FN6O3/c1-5-31-20(29)15-9-23-27(11-15)21-25-17-10-24-28(18(17)19(26-21)30-4)13(3)14-6-7-16(22)12(2)8-14/h6-11,13H,5H2,1-4H3
InChIKeyIHLJHUPYKFUXSS-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.25
Rot. Bonds6

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

ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123363791) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123363791
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Nameethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(C)c3ccc(F)c(C)c3)n2)c1
InChIInChI=1S/C21H21FN6O3/c1-5-31-20(29)15-9-23-27(11-15)21-25-17-10-24-28(18(17)19(26-21)30-4)13(3)14-6-7-16(22)12(2)8-14/h6-11,13H,5H2,1-4H3
InChIKeyIHLJHUPYKFUXSS-UHFFFAOYSA-N
XLogP3.25
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123780809
ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 158441306
ethyl 1-[1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123382068
ethyl 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778122
ethyl 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159145681
ethyl 1-[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778301
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-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159905639
ethyl 1-[1-[(2S)-hexan-2-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123441968
ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 160901250
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-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 160798250

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123363791) is ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(C)c3ccc(F)c(C)c3)n2)c1.
What is the InChIKey of ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is IHLJHUPYKFUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-5-31-20(29)15-9-23-27(11-15)21-25-17-10-24-28(18(17)19(26-21)30-4)13(3)14-6-7-16(22)12(2)8-14/h6-11,13H,5H2,1-4H3.
What are the key properties of ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 3.25, 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-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123363791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).