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

C18H17F3N4O2S — CID 157242840

IUPAC(7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)on1.S
InChIInChI=1S/C18H15F3N4O2.H2S/c1-10-7-15(27-23-10)14-8-22-25-11(2)9-24(17(26)16(14)25)13-5-3-12(4-6-13)18(19,20)21;/h3-8,11H,9H2,1-2H3;1H2/t11-;/m0./s1
InChIKeyAVKHTTNEJINMBZ-MERQFXBCSA-N
MW410.42 g/mol
LogP4.20
Rot. Bonds2

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

(7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 157242840) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID157242840
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name(7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)on1.S
InChIInChI=1S/C18H15F3N4O2.H2S/c1-10-7-15(27-23-10)14-8-22-25-11(2)9-24(17(26)16(14)25)13-5-3-12(4-6-13)18(19,20)21;/h3-8,11H,9H2,1-2H3;1H2/t11-;/m0./s1
InChIKeyAVKHTTNEJINMBZ-MERQFXBCSA-N
XLogP4.20
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-methyl-3-(2-(111C)methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 159932786
(7S)-7-methyl-3-quinoxalin-6-yl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 155661695
(7S)-7-methyl-3-(1-methylbenzimidazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 155661711
(7S)-7-methyl-3-(3-methylimidazo[1,2-a]pyridin-6-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 142598727
7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(3-pyridin-2-yl-1,2-oxazol-5-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 145008272
(7S)-3-(aminomethyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118700910
(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
(7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane
CID 161344338
(7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118696560
4-methyl-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693704
(7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 121378785
[5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid
CID 130447072

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 157242840) is (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)on1.S.
What is the InChIKey of (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is AVKHTTNEJINMBZ-MERQFXBCSA-N. The full InChI is InChI=1S/C18H15F3N4O2.H2S/c1-10-7-15(27-23-10)14-8-22-25-11(2)9-24(17(26)16(14)25)13-5-3-12(4-6-13)18(19,20)21;/h3-8,11H,9H2,1-2H3;1H2/t11-;/m0./s1.
What are the key properties of (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 410.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 157242840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).