ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane

C23H24F2N6O3S — CID 159658678

IUPACethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C2CC2)nn3[C@@H](C)c2ccc(F)cc2F)c1.S
InChIInChI=1S/C23H22F2N6O3.H2S/c1-4-34-22(32)14-10-26-30(11-14)23-27-19-18(13-5-6-13)29-31(20(19)21(28-23)33-3)12(2)16-8-7-15(24)9-17(16)25;/h7-13H,4-6H2,1-3H3;1H2/t12-;/m0./s1
InChIKeyMSMUTQWDIIVANA-YDALLXLXSA-N
MW502.55 g/mol
LogP4.07
Rot. Bonds7

About ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane

ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane (PubChem CID 159658678) has the molecular formula C23H24F2N6O3S and a molecular weight of 502.55 g/mol. Its IUPAC name is ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
PubChem CID159658678
Molecular FormulaC23H24F2N6O3S
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC Nameethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C2CC2)nn3[C@@H](C)c2ccc(F)cc2F)c1.S
InChIInChI=1S/C23H22F2N6O3.H2S/c1-4-34-22(32)14-10-26-30(11-14)23-27-19-18(13-5-6-13)29-31(20(19)21(28-23)33-3)12(2)16-8-7-15(24)9-17(16)25;/h7-13H,4-6H2,1-3H3;1H2/t12-;/m0./s1
InChIKeyMSMUTQWDIIVANA-YDALLXLXSA-N
XLogP4.07
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane with MolForge

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Related Compounds

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-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 160901250
ethyl 1-[2-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 161241534
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-(2-cyclopentylethyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123955539
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-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123780809
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-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123470443
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-(3,4-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778122

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The IUPAC name of 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) is ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.
What is the SMILES notation for ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The canonical SMILES for ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C2CC2)nn3[C@@H](C)c2ccc(F)cc2F)c1.S.
What is the InChIKey of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The InChIKey is MSMUTQWDIIVANA-YDALLXLXSA-N. The full InChI is InChI=1S/C23H22F2N6O3.H2S/c1-4-34-22(32)14-10-26-30(11-14)23-27-19-18(13-5-6-13)29-31(20(19)21(28-23)33-3)12(2)16-8-7-15(24)9-17(16)25;/h7-13H,4-6H2,1-3H3;1H2/t12-;/m0./s1.
What are the key properties of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane has a molecular weight of 502.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is sourced from PubChem (CID 159658678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).