5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one

C19H26N4O2 — CID 97252776

IUPAC5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCOc1ccc(CCCCC(=O)N2CCC[C@@H]2c2nncn2C)cc1
InChIInChI=1S/C19H26N4O2/c1-22-14-20-21-19(22)17-7-5-13-23(17)18(24)8-4-3-6-15-9-11-16(25-2)12-10-15/h9-12,14,17H,3-8,13H2,1-2H3/t17-/m1/s1
InChIKeyZFHHDROSLHETKP-QGZVFWFLSA-N
MW342.44 g/mol
LogP2.90
Rot. Bonds7

About 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one

5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 97252776) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one
PubChem CID97252776
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCOc1ccc(CCCCC(=O)N2CCC[C@@H]2c2nncn2C)cc1
InChIInChI=1S/C19H26N4O2/c1-22-14-20-21-19(22)17-7-5-13-23(17)18(24)8-4-3-6-15-9-11-16(25-2)12-10-15/h9-12,14,17H,3-8,13H2,1-2H3/t17-/m1/s1
InChIKeyZFHHDROSLHETKP-QGZVFWFLSA-N
XLogP2.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95833837
1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 86968725
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083
(2S)-N-cyclohexyl-1-[5-(4-methoxyphenyl)pentanoyl]pyrrolidine-2-carboxamide
CID 110305780
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
N-[(4-methoxyphenyl)methyl]-2-(4-propyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052145
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
N,N-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 136519378
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one (CID 97252776) is 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one is COc1ccc(CCCCC(=O)N2CCC[C@@H]2c2nncn2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is ZFHHDROSLHETKP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-22-14-20-21-19(22)17-7-5-13-23(17)18(24)8-4-3-6-15-9-11-16(25-2)12-10-15/h9-12,14,17H,3-8,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one?
5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 97252776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).