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

C15H15F3IN3OS — CID 158279765

IUPAC(7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cc(N2C[C@H](C)n3ncc(I)c3C2=O)ccc1C(F)(F)F.S
InChIInChI=1S/C15H13F3IN3O.H2S/c1-8-5-10(3-4-11(8)15(16,17)18)21-7-9(2)22-13(14(21)23)12(19)6-20-22;/h3-6,9H,7H2,1-2H3;1H2/t9-;/m0./s1
InChIKeyGKBMELCEXHGXOK-FVGYRXGTSA-N
MW469.27 g/mol
LogP4.15
Rot. Bonds1

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

(7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 158279765) has the molecular formula C15H15F3IN3OS and a molecular weight of 469.27 g/mol. Its IUPAC name is (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID158279765
Molecular FormulaC15H15F3IN3OS
Molecular Weight469.27 g/mol
Exact Mass468.99
IUPAC Name(7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cc(N2C[C@H](C)n3ncc(I)c3C2=O)ccc1C(F)(F)F.S
InChIInChI=1S/C15H13F3IN3O.H2S/c1-8-5-10(3-4-11(8)15(16,17)18)21-7-9(2)22-13(14(21)23)12(19)6-20-22;/h3-6,9H,7H2,1-2H3;1H2/t9-;/m0./s1
InChIKeyGKBMELCEXHGXOK-FVGYRXGTSA-N
XLogP4.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 159643492
5-[3-(fluoromethyl)-4-(trifluoromethyl)phenyl]-3,7-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 145008195
5-[3-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 145008242
(7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 159136180
(7S)-7-methyl-3-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157464013
N-(5-fluoro-2-pyridinyl)-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 140801502
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-[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
N-[(7S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide
CID 118693752
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 121293343
(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 118700930
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
CID 159449948

Frequently Asked Questions

What is the IUPAC name of (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 158279765) is (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is Cc1cc(N2C[C@H](C)n3ncc(I)c3C2=O)ccc1C(F)(F)F.S.
What is the InChIKey of (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is GKBMELCEXHGXOK-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H13F3IN3O.H2S/c1-8-5-10(3-4-11(8)15(16,17)18)21-7-9(2)22-13(14(21)23)12(19)6-20-22;/h3-6,9H,7H2,1-2H3;1H2/t9-;/m0./s1.
What are the key properties of (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 469.27 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 158279765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).