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

C18H22FN5O2 — CID 142587512

IUPAC5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CNC3)cc1
InChIInChI=1S/C18H22FN5O2/c1-12-2-4-13(5-3-12)10-23-18(26)24-15(8-20-9-16(24)21-23)17(25)22-7-6-14(19)11-22/h2-5,14-15,20H,6-11H2,1H3/t14-,15?/m0/s1
InChIKeyWCSCVNWEMZGBHQ-MLCCFXAWSA-N
MW359.41 g/mol
LogP0.62
Rot. Bonds3

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

5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587512) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587512
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CNC3)cc1
InChIInChI=1S/C18H22FN5O2/c1-12-2-4-13(5-3-12)10-23-18(26)24-15(8-20-9-16(24)21-23)17(25)22-7-6-14(19)11-22/h2-5,14-15,20H,6-11H2,1H3/t14-,15?/m0/s1
InChIKeyWCSCVNWEMZGBHQ-MLCCFXAWSA-N
XLogP0.62
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587512) is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CNC3)cc1.
What is the InChIKey of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is WCSCVNWEMZGBHQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-12-2-4-13(5-3-12)10-23-18(26)24-15(8-20-9-16(24)21-23)17(25)22-7-6-14(19)11-22/h2-5,14-15,20H,6-11H2,1H3/t14-,15?/m0/s1.
What are the key properties of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 359.41 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).