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

C18H23ClN6O2 — CID 142587486

IUPAC2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESC[C@H]1CCN(C(=O)C2CN(C)Cc3nn(Cc4cncc(Cl)c4)c(=O)n32)C1
InChIInChI=1S/C18H23ClN6O2/c1-12-3-4-23(8-12)17(26)15-10-22(2)11-16-21-24(18(27)25(15)16)9-13-5-14(19)7-20-6-13/h5-7,12,15H,3-4,8-11H2,1-2H3/t12-,15?/m0/s1
InChIKeyBPGAOFXASZKBOJ-SFVWDYPZSA-N
MW390.88 g/mol
LogP1.00
Rot. Bonds3

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

2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587486) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587486
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESC[C@H]1CCN(C(=O)C2CN(C)Cc3nn(Cc4cncc(Cl)c4)c(=O)n32)C1
InChIInChI=1S/C18H23ClN6O2/c1-12-3-4-23(8-12)17(26)15-10-22(2)11-16-21-24(18(27)25(15)16)9-13-5-14(19)7-20-6-13/h5-7,12,15H,3-4,8-11H2,1-2H3/t12-,15?/m0/s1
InChIKeyBPGAOFXASZKBOJ-SFVWDYPZSA-N
XLogP1.00
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587486) is 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is C[C@H]1CCN(C(=O)C2CN(C)Cc3nn(Cc4cncc(Cl)c4)c(=O)n32)C1.
What is the InChIKey of 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is BPGAOFXASZKBOJ-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-12-3-4-23(8-12)17(26)15-10-22(2)11-16-21-24(18(27)25(15)16)9-13-5-14(19)7-20-6-13/h5-7,12,15H,3-4,8-11H2,1-2H3/t12-,15?/m0/s1.
What are the key properties of 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 390.88 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).