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

C15H13F3N4O2 — CID 118696560

IUPAC(7S)-3-[(E)-hydroxyiminomethyl]-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=N/O)cnn21
InChIInChI=1S/C15H13F3N4O2/c1-9-8-21(12-4-2-11(3-5-12)15(16,17)18)14(23)13-10(7-20-24)6-19-22(9)13/h2-7,9,24H,8H2,1H3/b20-7+/t9-/m0/s1
InChIKeyKOUVPCRTSZWJOV-SBZQOHANSA-N
MW338.29 g/mol
LogP2.93
Rot. Bonds2

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

(7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118696560) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118696560
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name(7S)-3-[(E)-hydroxyiminomethyl]-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=N/O)cnn21
InChIInChI=1S/C15H13F3N4O2/c1-9-8-21(12-4-2-11(3-5-12)15(16,17)18)14(23)13-10(7-20-24)6-19-22(9)13/h2-7,9,24H,8H2,1H3/b20-7+/t9-/m0/s1
InChIKeyKOUVPCRTSZWJOV-SBZQOHANSA-N
XLogP2.93
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-3-(aminomethyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118700910
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693863
4-methyl-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693704
(7S)-7-methyl-3-quinoxalin-6-yl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 155661695
N-[(7R)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridine-3-carboxamide
CID 118693814
(7S)-7-methyl-3-(2-(111C)methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 159932786
ethane;7-methyl-N-(oxetan-3-yl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 145008164
(7S)-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 157242840
(7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157410456
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazole-2-carboxamide
CID 118693869
6-amino-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridazine-3-carboxamide
CID 118693839
(7S)-3-amino-5-[4-[difluoro(phenyl)methyl]phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 170712794

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118696560) is (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-3-[(E)-hydroxyiminomethyl]-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=N/O)cnn21.
What is the InChIKey of (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is KOUVPCRTSZWJOV-SBZQOHANSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-9-8-21(12-4-2-11(3-5-12)15(16,17)18)14(23)13-10(7-20-24)6-19-22(9)13/h2-7,9,24H,8H2,1H3/b20-7+/t9-/m0/s1.
What are the key properties of (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 338.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118696560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).