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

C16H13BrF3N3O2 — CID 118700091

IUPAC(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)CBr)cnn21
InChIInChI=1S/C16H13BrF3N3O2/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/t9-/m0/s1
InChIKeyLKIXNCIPTKLOHY-VIFPVBQESA-N
MW416.20 g/mol
LogP3.70
Rot. Bonds3

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

(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118700091) has the molecular formula C16H13BrF3N3O2 and a molecular weight of 416.20 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.

Molecular Properties

Compound Name(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118700091
Molecular FormulaC16H13BrF3N3O2
Molecular Weight416.20 g/mol
Exact Mass415.01
IUPAC Name(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)CBr)cnn21
InChIInChI=1S/C16H13BrF3N3O2/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/t9-/m0/s1
InChIKeyLKIXNCIPTKLOHY-VIFPVBQESA-N
XLogP3.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 53.70
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?
The IUPAC name of (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118700091) is (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
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?
The canonical SMILES for (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)CBr)cnn21.
What is the InChIKey of (7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is LKIXNCIPTKLOHY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13BrF3N3O2/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/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?
(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 416.20 g/mol, XLogP of 3.70, 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 is sourced from PubChem (CID 118700091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).