3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

C17H22N4O — CID 121178593

IUPAC3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(n3nccn3)C2)cc1C
InChIInChI=1S/C17H22N4O/c1-13-3-4-15(11-14(13)2)5-6-17(22)20-10-7-16(12-20)21-18-8-9-19-21/h3-4,8-9,11,16H,5-7,10,12H2,1-2H3
InChIKeyWSWAFURJUHQMAO-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.30
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121178593) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121178593
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(n3nccn3)C2)cc1C
InChIInChI=1S/C17H22N4O/c1-13-3-4-15(11-14(13)2)5-6-17(22)20-10-7-16(12-20)21-18-8-9-19-21/h3-4,8-9,11,16H,5-7,10,12H2,1-2H3
InChIKeyWSWAFURJUHQMAO-UHFFFAOYSA-N
XLogP2.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178598
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164901
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982349
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
CID 100539386
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 121178593) is 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC(n3nccn3)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WSWAFURJUHQMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-3-4-15(11-14(13)2)5-6-17(22)20-10-7-16(12-20)21-18-8-9-19-21/h3-4,8-9,11,16H,5-7,10,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121178593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).