5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C19H24FN5O2 — CID 142587501

IUPAC5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CN(C)C3)cc1
InChIInChI=1S/C19H24FN5O2/c1-13-3-5-14(6-4-13)9-24-19(27)25-16(11-22(2)12-17(25)21-24)18(26)23-8-7-15(20)10-23/h3-6,15-16H,7-12H2,1-2H3/t15-,16?/m0/s1
InChIKeyBMZUJOZENCZMIJ-VYRBHSGPSA-N
MW373.43 g/mol
LogP0.96
Rot. Bonds3

About 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587501) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587501
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CN(C)C3)cc1
InChIInChI=1S/C19H24FN5O2/c1-13-3-5-14(6-4-13)9-24-19(27)25-16(11-22(2)12-17(25)21-24)18(26)23-8-7-15(20)10-23/h3-6,15-16H,7-12H2,1-2H3/t15-,16?/m0/s1
InChIKeyBMZUJOZENCZMIJ-VYRBHSGPSA-N
XLogP0.96
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587501) is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CN(C)C3)cc1.
What is the InChIKey of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is BMZUJOZENCZMIJ-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-13-3-5-14(6-4-13)9-24-19(27)25-16(11-22(2)12-17(25)21-24)18(26)23-8-7-15(20)10-23/h3-6,15-16H,7-12H2,1-2H3/t15-,16?/m0/s1.
What are the key properties of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 373.43 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[(4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).