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

C21H29N5O2 — CID 110263605

IUPAC2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CCn3c(nnc3C3CCCN3C)C2)c1
InChIInChI=1S/C21H29N5O2/c1-15-7-5-8-16(13-15)28-21(2,3)20(27)25-11-12-26-18(14-25)22-23-19(26)17-9-6-10-24(17)4/h5,7-8,13,17H,6,9-12,14H2,1-4H3
InChIKeyVEQHKZIQJOPNRT-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.55
Rot. Bonds4

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

2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 110263605) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID110263605
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CCn3c(nnc3C3CCCN3C)C2)c1
InChIInChI=1S/C21H29N5O2/c1-15-7-5-8-16(13-15)28-21(2,3)20(27)25-11-12-26-18(14-25)22-23-19(26)17-9-6-10-24(17)4/h5,7-8,13,17H,6,9-12,14H2,1-4H3
InChIKeyVEQHKZIQJOPNRT-UHFFFAOYSA-N
XLogP2.55
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one with MolForge

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Related Compounds

(2,6-dimethoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 92640624
cyclopentyl-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 95833920
(3-methoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622317
(3-methoxyphenyl)-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622318
2-(4-fluorophenyl)-1-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 92640636
1-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 92622353
(2-methoxy-3-methylphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622199
1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 110263122
[3-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 95833898
cyclopentyl-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622280
1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
CID 135099359
(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 110263605) is 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-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 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is Cc1cccc(OC(C)(C)C(=O)N2CCn3c(nnc3C3CCCN3C)C2)c1.
What is the InChIKey of 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is VEQHKZIQJOPNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-7-5-8-16(13-15)28-21(2,3)20(27)25-11-12-26-18(14-25)22-23-19(26)17-9-6-10-24(17)4/h5,7-8,13,17H,6,9-12,14H2,1-4H3.
What are the key properties of 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 383.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylphenoxy)-1-[3-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 110263605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).