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

C22H31N5O2 — CID 142587505

IUPAC2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(CC(C)C)C3)cc1
InChIInChI=1S/C22H31N5O2/c1-16(2)12-24-14-19(21(28)25-10-4-5-11-25)27-20(15-24)23-26(22(27)29)13-18-8-6-17(3)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyQONXFICETOWYKY-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.04
Rot. Bonds5

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

2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587505) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587505
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(CC(C)C)C3)cc1
InChIInChI=1S/C22H31N5O2/c1-16(2)12-24-14-19(21(28)25-10-4-5-11-25)27-20(15-24)23-26(22(27)29)13-18-8-6-17(3)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyQONXFICETOWYKY-UHFFFAOYSA-N
XLogP2.04
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587505) is 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(CC(C)C)C3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is QONXFICETOWYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16(2)12-24-14-19(21(28)25-10-4-5-11-25)27-20(15-24)23-26(22(27)29)13-18-8-6-17(3)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 397.52 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).