[(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate

C21H19F3N4O4S — CID 140712347

IUPAC[(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate
SMILESCc1cc(-c2c(OS(C)(=O)=O)nn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIInChI=1S/C21H19F3N4O4S/c1-12-10-14(8-9-25-12)17-18-20(29)27(16-6-4-15(5-7-16)21(22,23)24)11-13(2)28(18)26-19(17)32-33(3,30)31/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyBOBJVSBXYQNILQ-ZDUSSCGKSA-N
MW480.47 g/mol
LogP3.83
Rot. Bonds4

About [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate

[(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate (PubChem CID 140712347) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate
PubChem CID140712347
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name[(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate
SMILESCc1cc(-c2c(OS(C)(=O)=O)nn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIInChI=1S/C21H19F3N4O4S/c1-12-10-14(8-9-25-12)17-18-20(29)27(16-6-4-15(5-7-16)21(22,23)24)11-13(2)28(18)26-19(17)32-33(3,30)31/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyBOBJVSBXYQNILQ-ZDUSSCGKSA-N
XLogP3.83
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate?
The IUPAC name of [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate (CID 140712347) is [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate.
What is the SMILES notation for [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate?
The canonical SMILES for [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate is Cc1cc(-c2c(OS(C)(=O)=O)nn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1.
What is the InChIKey of [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate?
The InChIKey is BOBJVSBXYQNILQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-12-10-14(8-9-25-12)17-18-20(29)27(16-6-4-15(5-7-16)21(22,23)24)11-13(2)28(18)26-19(17)32-33(3,30)31/h4-10,13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate?
[(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate has a molecular weight of 480.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-methyl-3-(2-methyl-4-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl] methanesulfonate is sourced from PubChem (CID 140712347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).