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

C16H15BrF3N3O2S — CID 157234238

IUPAC(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)CBr)cnn21.S
InChIInChI=1S/C16H13BrF3N3O2.H2S/c1-9-8-22(11-4-2-10(3-5-11)16(18,19)20)15(25)14-12(13(24)6-17)7-21-23(9)14;/h2-5,7,9H,6,8H2,1H3;1H2/t9-;/m0./s1
InChIKeyAULKGZCSXLLCOP-FVGYRXGTSA-N
MW450.28 g/mol
LogP3.81
Rot. Bonds3

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

(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 157234238) has the molecular formula C16H15BrF3N3O2S and a molecular weight of 450.28 g/mol. Its IUPAC name is (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID157234238
Molecular FormulaC16H15BrF3N3O2S
Molecular Weight450.28 g/mol
Exact Mass449.00
IUPAC Name(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)CBr)cnn21.S
InChIInChI=1S/C16H13BrF3N3O2.H2S/c1-9-8-22(11-4-2-10(3-5-11)16(18,19)20)15(25)14-12(13(24)6-17)7-21-23(9)14;/h2-5,7,9H,6,8H2,1H3;1H2/t9-;/m0./s1
InChIKeyAULKGZCSXLLCOP-FVGYRXGTSA-N
XLogP3.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 157234238) is (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)CBr)cnn21.S.
What is the InChIKey of (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is AULKGZCSXLLCOP-FVGYRXGTSA-N. The full InChI is InChI=1S/C16H13BrF3N3O2.H2S/c1-9-8-22(11-4-2-10(3-5-11)16(18,19)20)15(25)14-12(13(24)6-17)7-21-23(9)14;/h2-5,7,9H,6,8H2,1H3;1H2/t9-;/m0./s1.
What are the key properties of (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 450.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 157234238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).