[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

C24H27N3O4 — CID 46957653

IUPAC[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCC3c3ccc(OC)c(OC)c3)n(C)n2)cc1
InChIInChI=1S/C24H27N3O4/c1-26-21(15-19(25-26)16-7-10-18(29-2)11-8-16)24(28)27-13-5-6-20(27)17-9-12-22(30-3)23(14-17)31-4/h7-12,14-15,20H,5-6,13H2,1-4H3
InChIKeyOEKCOZIZRCPDSC-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.09
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 46957653) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID46957653
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCC3c3ccc(OC)c(OC)c3)n(C)n2)cc1
InChIInChI=1S/C24H27N3O4/c1-26-21(15-19(25-26)16-7-10-18(29-2)11-8-16)24(28)27-13-5-6-20(27)17-9-12-22(30-3)23(14-17)31-4/h7-12,14-15,20H,5-6,13H2,1-4H3
InChIKeyOEKCOZIZRCPDSC-UHFFFAOYSA-N
XLogP4.09
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
CID 42938830
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 78862201
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 29357961
2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42936291
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51856174
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
5-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 125145135
[2-(3-methoxyphenyl)piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 70712326
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 31060873

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 46957653) is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCCC3c3ccc(OC)c(OC)c3)n(C)n2)cc1.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is OEKCOZIZRCPDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-26-21(15-19(25-26)16-7-10-18(29-2)11-8-16)24(28)27-13-5-6-20(27)17-9-12-22(30-3)23(14-17)31-4/h7-12,14-15,20H,5-6,13H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 46957653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).