3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

C19H25N5O2 — CID 110263596

IUPAC3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCn2c(nnc2C2CCCN2)C1
InChIInChI=1S/C19H25N5O2/c1-14-5-2-3-7-16(14)26-12-8-18(25)23-10-11-24-17(13-23)21-22-19(24)15-6-4-9-20-15/h2-3,5,7,15,20H,4,6,8-13H2,1H3
InChIKeyIPYZDAPDWLKFGA-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.82
Rot. Bonds5

About 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 110263596) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID110263596
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCn2c(nnc2C2CCCN2)C1
InChIInChI=1S/C19H25N5O2/c1-14-5-2-3-7-16(14)26-12-8-18(25)23-10-11-24-17(13-23)21-22-19(24)15-6-4-9-20-15/h2-3,5,7,15,20H,4,6,8-13H2,1H3
InChIKeyIPYZDAPDWLKFGA-UHFFFAOYSA-N
XLogP1.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 110263596) is 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is Cc1ccccc1OCCC(=O)N1CCn2c(nnc2C2CCCN2)C1.
What is the InChIKey of 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is IPYZDAPDWLKFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-14-5-2-3-7-16(14)26-12-8-18(25)23-10-11-24-17(13-23)21-22-19(24)15-6-4-9-20-15/h2-3,5,7,15,20H,4,6,8-13H2,1H3.
What are the key properties of 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 355.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 110263596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).