3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

C23H26N4O3 — CID 121149980

IUPAC3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)c(OC)c1
InChIInChI=1S/C23H26N4O3/c1-29-20-10-8-18(22(14-20)30-2)9-11-23(28)26-13-12-19(15-26)27-16-21(24-25-27)17-6-4-3-5-7-17/h3-8,10,14,16,19H,9,11-13,15H2,1-2H3
InChIKeySWURVCFRLIMWQX-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.37
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121149980) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121149980
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)c(OC)c1
InChIInChI=1S/C23H26N4O3/c1-29-20-10-8-18(22(14-20)30-2)9-11-23(28)26-13-12-19(15-26)27-16-21(24-25-27)17-6-4-3-5-7-17/h3-8,10,14,16,19H,9,11-13,15H2,1-2H3
InChIKeySWURVCFRLIMWQX-UHFFFAOYSA-N
XLogP3.37
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121150019
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150163
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986731
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 121149980) is 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SWURVCFRLIMWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-29-20-10-8-18(22(14-20)30-2)9-11-23(28)26-13-12-19(15-26)27-16-21(24-25-27)17-6-4-3-5-7-17/h3-8,10,14,16,19H,9,11-13,15H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 406.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121149980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).