1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone

C28H37N5O — CID 45279532

IUPAC1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
SMILESCc1ccc(N2CCN(C(=O)CNCc3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c(C)c1
InChIInChI=1S/C28H37N5O/c1-21(2)16-26-18-24(30-33(26)25-8-6-5-7-9-25)19-29-20-28(34)32-14-12-31(13-15-32)27-11-10-22(3)17-23(27)4/h5-11,17-18,21,29H,12-16,19-20H2,1-4H3
InChIKeyHMFLWEYLENPVAF-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.13
Rot. Bonds8

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

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone (PubChem CID 45279532) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
PubChem CID45279532
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
SMILESCc1ccc(N2CCN(C(=O)CNCc3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c(C)c1
InChIInChI=1S/C28H37N5O/c1-21(2)16-26-18-24(30-33(26)25-8-6-5-7-9-25)19-29-20-28(34)32-14-12-31(13-15-32)27-11-10-22(3)17-23(27)4/h5-11,17-18,21,29H,12-16,19-20H2,1-4H3
InChIKeyHMFLWEYLENPVAF-UHFFFAOYSA-N
XLogP4.13
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone
CID 45279622
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278851
1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
CID 142702752
1-(2,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093375
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide
CID 87507494
1-(2,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine
CID 68559968
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
(1S,5R)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 155813550
2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
CID 68976732
3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 86292938
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-1-phenylmethanesulfonamide
CID 118512852
4-(2,4-dimethylphenyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106748

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone (CID 45279532) is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone is Cc1ccc(N2CCN(C(=O)CNCc3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The InChIKey is HMFLWEYLENPVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-21(2)16-26-18-24(30-33(26)25-8-6-5-7-9-25)19-29-20-28(34)32-14-12-31(13-15-32)27-11-10-22(3)17-23(27)4/h5-11,17-18,21,29H,12-16,19-20H2,1-4H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone has a molecular weight of 459.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone is sourced from PubChem (CID 45279532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).