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

C17H22N4O3 — CID 94176770

IUPAC1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCn2cncn2)cc1OC
InChIInChI=1S/C17H22N4O3/c1-23-15-6-5-13(10-16(15)24-2)14-4-3-8-21(14)17(22)7-9-20-12-18-11-19-20/h5-6,10-12,14H,3-4,7-9H2,1-2H3/t14-/m1/s1
InChIKeyAQGFUFDKOAMMMI-CQSZACIVSA-N
MW330.39 g/mol
LogP2.05
Rot. Bonds6

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

1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 94176770) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID94176770
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCn2cncn2)cc1OC
InChIInChI=1S/C17H22N4O3/c1-23-15-6-5-13(10-16(15)24-2)14-4-3-8-21(14)17(22)7-9-20-12-18-11-19-20/h5-6,10-12,14H,3-4,7-9H2,1-2H3/t14-/m1/s1
InChIKeyAQGFUFDKOAMMMI-CQSZACIVSA-N
XLogP2.05
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94630935
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 92553788
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 31060873
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 33149798
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95980469
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 56814172
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 18147710

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 94176770) is 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is COc1ccc([C@H]2CCCN2C(=O)CCn2cncn2)cc1OC.
What is the InChIKey of 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is AQGFUFDKOAMMMI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-23-15-6-5-13(10-16(15)24-2)14-4-3-8-21(14)17(22)7-9-20-12-18-11-19-20/h5-6,10-12,14H,3-4,7-9H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 330.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 94176770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).