ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane

C25H30ClN7O3S — CID 159927147

IUPACethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)C3CCN(c4cccc(Cl)c4)CC3)n2)c1.S
InChIInChI=1S/C25H28ClN7O3.H2S/c1-4-36-24(34)18-13-27-32(15-18)25-29-21-14-28-33(22(21)23(30-25)35-3)16(2)17-8-10-31(11-9-17)20-7-5-6-19(26)12-20;/h5-7,12-17H,4,8-11H2,1-3H3;1H2/t16-;/m0./s1
InChIKeyNZDZBSIPWABZTI-NTISSMGPSA-N
MW544.08 g/mol
LogP4.44
Rot. Bonds7

About ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane

ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane (PubChem CID 159927147) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
PubChem CID159927147
Molecular FormulaC25H30ClN7O3S
Molecular Weight544.08 g/mol
Exact Mass543.18
IUPAC Nameethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)C3CCN(c4cccc(Cl)c4)CC3)n2)c1.S
InChIInChI=1S/C25H28ClN7O3.H2S/c1-4-36-24(34)18-13-27-32(15-18)25-29-21-14-28-33(22(21)23(30-25)35-3)16(2)17-8-10-31(11-9-17)20-7-5-6-19(26)12-20;/h5-7,12-17H,4,8-11H2,1-3H3;1H2/t16-;/m0./s1
InChIKeyNZDZBSIPWABZTI-NTISSMGPSA-N
XLogP4.44
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.08
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane with MolForge

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Related Compounds

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-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 158441306
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-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123363791
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-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778301
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-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159905639
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-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123605988
ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123791537

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The IUPAC name of 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) is ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.
What is the SMILES notation for ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The canonical SMILES for ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)C3CCN(c4cccc(Cl)c4)CC3)n2)c1.S.
What is the InChIKey of ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The InChIKey is NZDZBSIPWABZTI-NTISSMGPSA-N. The full InChI is InChI=1S/C25H28ClN7O3.H2S/c1-4-36-24(34)18-13-27-32(15-18)25-29-21-14-28-33(22(21)23(30-25)35-3)16(2)17-8-10-31(11-9-17)20-7-5-6-19(26)12-20;/h5-7,12-17H,4,8-11H2,1-3H3;1H2/t16-;/m0./s1.
What are the key properties of ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane has a molecular weight of 544.08 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(1S)-1-[1-(3-chlorophenyl)piperidin-4-yl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is sourced from PubChem (CID 159927147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).