(7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C21H17F4N3O2 — CID 122190325

IUPAC(7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C(F)(F)F)cc3)nn21
InChIInChI=1S/C21H17F4N3O2/c1-13-11-27(17-6-4-15(22)5-7-17)20(29)19-10-16(26-28(13)19)12-30-18-8-2-14(3-9-18)21(23,24)25/h2-10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeySXZJVGLIIPCOQY-CYBMUJFWSA-N
MW419.38 g/mol
LogP4.84
Rot. Bonds4

About (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 122190325) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID122190325
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C(F)(F)F)cc3)nn21
InChIInChI=1S/C21H17F4N3O2/c1-13-11-27(17-6-4-15(22)5-7-17)20(29)19-10-16(26-28(13)19)12-30-18-8-2-14(3-9-18)21(23,24)25/h2-10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeySXZJVGLIIPCOQY-CYBMUJFWSA-N
XLogP4.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-N-methylacetamide
CID 23635264
6-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23635753
N-(1-{2-[(dimethylamino)methyl]phenyl}piperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648157
N-cyclopropyl-5-(4-methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 3780243
N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9867783
1-Cyclohexyl-3-ethyl-6-(3-methoxyphenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10689417
5-(4-fluorophenyl)-2-(p-tolyloxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 57410027
5-(2,4-difluoro-phenyl)-2-phenoxymethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 57411802
5-(2-Fluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973795
5-(3,4-Difluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973817
5-(4-Methylphenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973913
5-(4-Methoxyphenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974041

Frequently Asked Questions

What is the IUPAC name of (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 122190325) is (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C(F)(F)F)cc3)nn21.
What is the InChIKey of (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SXZJVGLIIPCOQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-13-11-27(17-6-4-15(22)5-7-17)20(29)19-10-16(26-28(13)19)12-30-18-8-2-14(3-9-18)21(23,24)25/h2-10,13H,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 419.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 122190325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).