2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C27H34N4O — CID 46390763

IUPAC2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCN(c4cccc(C)c4C)CC3)c2C)cc1C
InChIInChI=1S/C27H34N4O/c1-18-10-11-24(16-20(18)3)31-23(6)25(22(5)28-31)17-27(32)30-14-12-29(13-15-30)26-9-7-8-19(2)21(26)4/h7-11,16H,12-15,17H2,1-6H3
InChIKeyYKZSQZLJGCRACE-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.61
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 46390763) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID46390763
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCN(c4cccc(C)c4C)CC3)c2C)cc1C
InChIInChI=1S/C27H34N4O/c1-18-10-11-24(16-20(18)3)31-23(6)25(22(5)28-31)17-27(32)30-14-12-29(13-15-30)26-9-7-8-19(2)21(26)4/h7-11,16H,12-15,17H2,1-6H3
InChIKeyYKZSQZLJGCRACE-UHFFFAOYSA-N
XLogP4.61
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-(2,6-dichlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2669186
N-(2,6-dimethylphenyl)-2-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 31785045
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 55702558
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(3,4-dihydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 113199055
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56550904

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 46390763) is 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1ccc(-n2nc(C)c(CC(=O)N3CCN(c4cccc(C)c4C)CC3)c2C)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is YKZSQZLJGCRACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-18-10-11-24(16-20(18)3)31-23(6)25(22(5)28-31)17-27(32)30-14-12-29(13-15-30)26-9-7-8-19(2)21(26)4/h7-11,16H,12-15,17H2,1-6H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 430.60 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46390763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).