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

C17H14F3N5O — CID 121378728

IUPAC(7S)-3-(1H-imidazol-5-yl)-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(-c3cnc[nH]3)cnn21
InChIInChI=1S/C17H14F3N5O/c1-10-8-24(12-4-2-11(3-5-12)17(18,19)20)16(26)15-13(6-23-25(10)15)14-7-21-9-22-14/h2-7,9-10H,8H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyOCYJSZQOSYTFOE-JTQLQIEISA-N
MW361.33 g/mol
LogP3.51
Rot. Bonds2

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

(7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 121378728) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is (7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID121378728
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name(7S)-3-(1H-imidazol-5-yl)-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(-c3cnc[nH]3)cnn21
InChIInChI=1S/C17H14F3N5O/c1-10-8-24(12-4-2-11(3-5-12)17(18,19)20)16(26)15-13(6-23-25(10)15)14-7-21-9-22-14/h2-7,9-10H,8H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyOCYJSZQOSYTFOE-JTQLQIEISA-N
XLogP3.51
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 121378728) is (7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-3-(1H-imidazol-5-yl)-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(-c3cnc[nH]3)cnn21.
What is the InChIKey of (7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OCYJSZQOSYTFOE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3N5O/c1-10-8-24(12-4-2-11(3-5-12)17(18,19)20)16(26)15-13(6-23-25(10)15)14-7-21-9-22-14/h2-7,9-10H,8H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 361.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 121378728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).