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

C18H17F3N6O — CID 121386341

IUPAC(7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCNc1ncc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)[nH]1
InChIInChI=1S/C18H17F3N6O/c1-10-9-26(12-5-3-11(4-6-12)18(19,20)21)16(28)15-13(7-24-27(10)15)14-8-23-17(22-2)25-14/h3-8,10H,9H2,1-2H3,(H2,22,23,25)/t10-/m0/s1
InChIKeyKVJFDYHXMAGBGS-JTQLQIEISA-N
MW390.37 g/mol
LogP3.56
Rot. Bonds3

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

(7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 121386341) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID121386341
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name(7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCNc1ncc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)[nH]1
InChIInChI=1S/C18H17F3N6O/c1-10-9-26(12-5-3-11(4-6-12)18(19,20)21)16(28)15-13(7-24-27(10)15)14-8-23-17(22-2)25-14/h3-8,10H,9H2,1-2H3,(H2,22,23,25)/t10-/m0/s1
InChIKeyKVJFDYHXMAGBGS-JTQLQIEISA-N
XLogP3.56
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 121386341) is (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CNc1ncc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)[nH]1.
What is the InChIKey of (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is KVJFDYHXMAGBGS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17F3N6O/c1-10-9-26(12-5-3-11(4-6-12)18(19,20)21)16(28)15-13(7-24-27(10)15)14-8-23-17(22-2)25-14/h3-8,10H,9H2,1-2H3,(H2,22,23,25)/t10-/m0/s1.
What are the key properties of (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 390.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-[2-(methylamino)-1H-imidazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 121386341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).