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

C22H29N5O2 — CID 142587496

IUPAC7-cyclobutyl-2-[(4-methylphenyl)methyl]-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(C2CCC2)C3)cc1
InChIInChI=1S/C22H29N5O2/c1-16-7-9-17(10-8-16)13-26-22(29)27-19(21(28)24-11-2-3-12-24)14-25(15-20(27)23-26)18-5-4-6-18/h7-10,18-19H,2-6,11-15H2,1H3
InChIKeyDJOYRAJBOYXJTE-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.93
Rot. Bonds4

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

7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587496) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587496
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name7-cyclobutyl-2-[(4-methylphenyl)methyl]-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(C2CCC2)C3)cc1
InChIInChI=1S/C22H29N5O2/c1-16-7-9-17(10-8-16)13-26-22(29)27-19(21(28)24-11-2-3-12-24)14-25(15-20(27)23-26)18-5-4-6-18/h7-10,18-19H,2-6,11-15H2,1H3
InChIKeyDJOYRAJBOYXJTE-UHFFFAOYSA-N
XLogP1.93
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587496) is 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-cyclobutyl-2-[(4-methylphenyl)methyl]-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(C2CCC2)C3)cc1.
What is the InChIKey of 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is DJOYRAJBOYXJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-7-9-17(10-8-16)13-26-22(29)27-19(21(28)24-11-2-3-12-24)14-25(15-20(27)23-26)18-5-4-6-18/h7-10,18-19H,2-6,11-15H2,1H3.
What are the key properties of 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 395.51 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).