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

C20H21FN6O3S — CID 158441306

IUPACethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)c3ccc(F)cc3)n2)c1.S
InChIInChI=1S/C20H19FN6O3.H2S/c1-4-30-19(28)14-9-22-26(11-14)20-24-16-10-23-27(17(16)18(25-20)29-3)12(2)13-5-7-15(21)8-6-13;/h5-12H,4H2,1-3H3;1H2/t12-;/m0./s1
InChIKeyHCVQZSUIHSZDFJ-YDALLXLXSA-N
MW444.49 g/mol
LogP3.06
Rot. Bonds6

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

ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane (PubChem CID 158441306) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
PubChem CID158441306
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Nameethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@@H](C)c3ccc(F)cc3)n2)c1.S
InChIInChI=1S/C20H19FN6O3.H2S/c1-4-30-19(28)14-9-22-26(11-14)20-24-16-10-23-27(17(16)18(25-20)29-3)12(2)13-5-7-15(21)8-6-13;/h5-12H,4H2,1-3H3;1H2/t12-;/m0./s1
InChIKeyHCVQZSUIHSZDFJ-YDALLXLXSA-N
XLogP3.06
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 160901250
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-[7-methoxy-1-[2-methyl-1-(4-methylphenyl)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123902523
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-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778301
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-[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-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The IUPAC name of ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane (CID 158441306) is ethyl 1-[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-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The canonical SMILES for ethyl 1-[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(cnn3[C@@H](C)c3ccc(F)cc3)n2)c1.S.
What is the InChIKey of ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
The InChIKey is HCVQZSUIHSZDFJ-YDALLXLXSA-N. The full InChI is InChI=1S/C20H19FN6O3.H2S/c1-4-30-19(28)14-9-22-26(11-14)20-24-16-10-23-27(17(16)18(25-20)29-3)12(2)13-5-7-15(21)8-6-13;/h5-12H,4H2,1-3H3;1H2/t12-;/m0./s1.
What are the key properties of ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane?
ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane has a molecular weight of 444.49 g/mol, XLogP of 3.06, 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-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane is sourced from PubChem (CID 158441306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).