ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane

C22H20F6N6O3S — CID 159905639

IUPACethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)n2)c1.S
InChIInChI=1S/C22H18F6N6O3.H2S/c1-4-37-19(35)12-8-29-33(10-12)20-31-16-9-30-34(17(16)18(32-20)36-3)11(2)14-7-13(21(23,24)25)5-6-15(14)22(26,27)28;/h5-11H,4H2,1-3H3;1H2/t11-;/m0./s1
InChIKeyNWNODPGBKRCEHL-MERQFXBCSA-N
MW562.50 g/mol
LogP4.96
Rot. Bonds6

About ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane

ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane (PubChem CID 159905639) has the molecular formula C22H20F6N6O3S and a molecular weight of 562.50 g/mol. Its IUPAC name is ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
PubChem CID159905639
Molecular FormulaC22H20F6N6O3S
Molecular Weight562.50 g/mol
Exact Mass562.12
IUPAC Nameethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)n2)c1.S
InChIInChI=1S/C22H18F6N6O3.H2S/c1-4-37-19(35)12-8-29-33(10-12)20-31-16-9-30-34(17(16)18(32-20)36-3)11(2)14-7-13(21(23,24)25)5-6-15(14)22(26,27)28;/h5-11H,4H2,1-3H3;1H2/t11-;/m0./s1
InChIKeyNWNODPGBKRCEHL-MERQFXBCSA-N
XLogP4.96
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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-chloro-5-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778301
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-[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
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-[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
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-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123292065
ethyl 1-[2-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 161241534

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The IUPAC name of 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) is ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.
What is the SMILES notation for ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The canonical SMILES for ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)n2)c1.S.
What is the InChIKey of ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The InChIKey is NWNODPGBKRCEHL-MERQFXBCSA-N. The full InChI is InChI=1S/C22H18F6N6O3.H2S/c1-4-37-19(35)12-8-29-33(10-12)20-31-16-9-30-34(17(16)18(32-20)36-3)11(2)14-7-13(21(23,24)25)5-6-15(14)22(26,27)28;/h5-11H,4H2,1-3H3;1H2/t11-;/m0./s1.
What are the key properties of ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane has a molecular weight of 562.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is sourced from PubChem (CID 159905639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).