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

C23H17F4N5O2 — CID 118700094

IUPAC(7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(N2C[C@H](C)n3ncc(-c4cc(-c5cncc(F)c5)no4)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C23H17F4N5O2/c1-12-5-16(3-4-18(12)23(25,26)27)31-11-13(2)32-21(22(31)33)17(10-29-32)20-7-19(30-34-20)14-6-15(24)9-28-8-14/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeySIUMSSQBTSGWKB-ZDUSSCGKSA-N
MW471.41 g/mol
LogP5.29
Rot. Bonds3

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

(7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118700094) has the molecular formula C23H17F4N5O2 and a molecular weight of 471.41 g/mol. Its IUPAC name is (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118700094
Molecular FormulaC23H17F4N5O2
Molecular Weight471.41 g/mol
Exact Mass471.13
IUPAC Name(7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(N2C[C@H](C)n3ncc(-c4cc(-c5cncc(F)c5)no4)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C23H17F4N5O2/c1-12-5-16(3-4-18(12)23(25,26)27)31-11-13(2)32-21(22(31)33)17(10-29-32)20-7-19(30-34-20)14-6-15(24)9-28-8-14/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeySIUMSSQBTSGWKB-ZDUSSCGKSA-N
XLogP5.29
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118700094) is (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1cc(N2C[C@H](C)n3ncc(-c4cc(-c5cncc(F)c5)no4)c3C2=O)ccc1C(F)(F)F.
What is the InChIKey of (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SIUMSSQBTSGWKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17F4N5O2/c1-12-5-16(3-4-18(12)23(25,26)27)31-11-13(2)32-21(22(31)33)17(10-29-32)20-7-19(30-34-20)14-6-15(24)9-28-8-14/h3-10,13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 471.41 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[3-(5-fluoro-3-pyridinyl)-1,2-oxazol-5-yl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118700094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).