1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone

C25H30N4O3 — CID 78841657

IUPAC1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C25H30N4O3/c1-27(16-19-15-26-29(17-19)21-8-5-4-6-9-21)18-25(30)28-13-7-10-22(28)20-11-12-23(31-2)24(14-20)32-3/h4-6,8-9,11-12,14-15,17,22H,7,10,13,16,18H2,1-3H3
InChIKeyHJXGQVKQXKMYBI-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.68
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone (PubChem CID 78841657) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone
PubChem CID78841657
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C25H30N4O3/c1-27(16-19-15-26-29(17-19)21-8-5-4-6-9-21)18-25(30)28-13-7-10-22(28)20-11-12-23(31-2)24(14-20)32-3/h4-6,8-9,11-12,14-15,17,22H,7,10,13,16,18H2,1-3H3
InChIKeyHJXGQVKQXKMYBI-UHFFFAOYSA-N
XLogP3.68
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 78841274
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone
CID 78901182
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841084
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 87014722
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8950697
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
1-(2,3-dihydroindol-1-yl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone
CID 26684955

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone (CID 78841657) is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone is COc1ccc(C2CCCN2C(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone?
The InChIKey is HJXGQVKQXKMYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-27(16-19-15-26-29(17-19)21-8-5-4-6-9-21)18-25(30)28-13-7-10-22(28)20-11-12-23(31-2)24(14-20)32-3/h4-6,8-9,11-12,14-15,17,22H,7,10,13,16,18H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone?
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone has a molecular weight of 434.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone is sourced from PubChem (CID 78841657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).