(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C17H17FN6O — CID 163313266

IUPAC(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(-c3cnn(C)c3)n21
InChIInChI=1S/C17H17FN6O/c1-11-17(25)23(8-12-4-3-5-14(18)6-12)10-15-20-21-16(24(11)15)13-7-19-22(2)9-13/h3-7,9,11H,8,10H2,1-2H3/t11-/m0/s1
InChIKeyMHLUBPUBHAVTAH-NSHDSACASA-N
MW340.36 g/mol
LogP1.92
Rot. Bonds3

About (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163313266) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163313266
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(-c3cnn(C)c3)n21
InChIInChI=1S/C17H17FN6O/c1-11-17(25)23(8-12-4-3-5-14(18)6-12)10-15-20-21-16(24(11)15)13-7-19-22(2)9-13/h3-7,9,11H,8,10H2,1-2H3/t11-/m0/s1
InChIKeyMHLUBPUBHAVTAH-NSHDSACASA-N
XLogP1.92
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one with MolForge

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Related Compounds

(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1,3-oxazol-5-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163319359
4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile
CID 163312051
(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(5-methyl-1H-imidazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164695993
(5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310331
(5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310037
(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312275
(5S)-7-[(2-chlorophenyl)methyl]-3-(1-ethylpyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163311700
(5R)-3-(3,4-difluorophenyl)-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312374
(5S)-5-methyl-7-(2-phenylethyl)-3-pyridin-4-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163318787
(5R)-7-benzyl-3-(2-chlorophenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308715
(5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312961
(5S)-7-benzyl-5-methyl-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310785

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163313266) is (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is C[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(-c3cnn(C)c3)n21.
What is the InChIKey of (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is MHLUBPUBHAVTAH-NSHDSACASA-N. The full InChI is InChI=1S/C17H17FN6O/c1-11-17(25)23(8-12-4-3-5-14(18)6-12)10-15-20-21-16(24(11)15)13-7-19-22(2)9-13/h3-7,9,11H,8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 340.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163313266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).