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

C23H19F3N6O2 — CID 118694478

IUPAC(7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCNc1cc(-c2cc(-c3cnn4c3C(=O)N(c3ccc(C(F)(F)F)cc3)C[C@@H]4C)no2)ccn1
InChIInChI=1S/C23H19F3N6O2/c1-13-12-31(16-5-3-15(4-6-16)23(24,25)26)22(33)21-17(11-29-32(13)21)18-10-19(34-30-18)14-7-8-28-20(9-14)27-2/h3-11,13H,12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyIXIBYEGTYRGLCK-ZDUSSCGKSA-N
MW468.44 g/mol
LogP4.88
Rot. Bonds4

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

(7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118694478) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118694478
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name(7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCNc1cc(-c2cc(-c3cnn4c3C(=O)N(c3ccc(C(F)(F)F)cc3)C[C@@H]4C)no2)ccn1
InChIInChI=1S/C23H19F3N6O2/c1-13-12-31(16-5-3-15(4-6-16)23(24,25)26)22(33)21-17(11-29-32(13)21)18-10-19(34-30-18)14-7-8-28-20(9-14)27-2/h3-11,13H,12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyIXIBYEGTYRGLCK-ZDUSSCGKSA-N
XLogP4.88
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118694478) is (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CNc1cc(-c2cc(-c3cnn4c3C(=O)N(c3ccc(C(F)(F)F)cc3)C[C@@H]4C)no2)ccn1.
What is the InChIKey of (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is IXIBYEGTYRGLCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-13-12-31(16-5-3-15(4-6-16)23(24,25)26)22(33)21-17(11-29-32(13)21)18-10-19(34-30-18)14-7-8-28-20(9-14)27-2/h3-11,13H,12H2,1-2H3,(H,27,28)/t13-/m0/s1.
What are the key properties of (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 468.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-[5-[2-(methylamino)-4-pyridinyl]-1,2-oxazol-3-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118694478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).