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

C23H25FN6O3S — CID 160798250

IUPACethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)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)cc2)c1.S
InChIInChI=1S/C23H23FN6O3.H2S/c1-4-33-22(31)16-11-25-29(12-16)23-26-19-18(15-5-6-15)28-30(20(19)21(27-23)32-3)13(2)14-7-9-17(24)10-8-14;/h7-13,15H,4-6H2,1-3H3;1H2/t13-;/m0./s1
InChIKeySCSJHJUGIGJGMM-ZOWNYOTGSA-N
MW484.56 g/mol
LogP3.94
Rot. Bonds7

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

ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane (PubChem CID 160798250) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
PubChem CID160798250
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Nameethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)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)cc2)c1.S
InChIInChI=1S/C23H23FN6O3.H2S/c1-4-33-22(31)16-11-25-29(12-16)23-26-19-18(15-5-6-15)28-30(20(19)21(27-23)32-3)13(2)14-7-9-17(24)10-8-14;/h7-13,15H,4-6H2,1-3H3;1H2/t13-;/m0./s1
InChIKeySCSJHJUGIGJGMM-ZOWNYOTGSA-N
XLogP3.94
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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-(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-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123780809
ethyl 1-[1-(2-cyclopentylethyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123955539
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-(3,4-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778122
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-[(4,4-difluorocyclohexyl)methyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123470443
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-[7-methoxy-1-[2-methyl-1-(4-methylphenyl)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123902523

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The IUPAC name of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane (CID 160798250) is ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The canonical SMILES for ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)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)cc2)c1.S.
What is the InChIKey of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The InChIKey is SCSJHJUGIGJGMM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C23H23FN6O3.H2S/c1-4-33-22(31)16-11-25-29(12-16)23-26-19-18(15-5-6-15)28-30(20(19)21(27-23)32-3)13(2)14-7-9-17(24)10-8-14;/h7-13,15H,4-6H2,1-3H3;1H2/t13-;/m0./s1.
What are the key properties of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
ethyl 1-[3-cyclopropyl-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane has a molecular weight of 484.56 g/mol, XLogP of 3.94, 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-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is sourced from PubChem (CID 160798250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).