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

C28H31N5O2 — CID 45279622

IUPAC1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone
SMILESCc1ccc(N2CCN(C(=O)CNCc3cc(-c4ccco4)n(-c4ccccc4)n3)CC2)c(C)c1
InChIInChI=1S/C28H31N5O2/c1-21-10-11-25(22(2)17-21)31-12-14-32(15-13-31)28(34)20-29-19-23-18-26(27-9-6-16-35-27)33(30-23)24-7-4-3-5-8-24/h3-11,16-18,29H,12-15,19-20H2,1-2H3
InChIKeyRSHKUJYUNYZIOZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.19
Rot. Bonds7

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

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone (PubChem CID 45279622) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone
PubChem CID45279622
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone
SMILESCc1ccc(N2CCN(C(=O)CNCc3cc(-c4ccco4)n(-c4ccccc4)n3)CC2)c(C)c1
InChIInChI=1S/C28H31N5O2/c1-21-10-11-25(22(2)17-21)31-12-14-32(15-13-31)28(34)20-29-19-23-18-26(27-9-6-16-35-27)33(30-23)24-7-4-3-5-8-24/h3-11,16-18,29H,12-15,19-20H2,1-2H3
InChIKeyRSHKUJYUNYZIOZ-UHFFFAOYSA-N
XLogP4.19
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
CID 45279532
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-(1,5-diphenylpyrazol-3-yl)propyl]piperazine
CID 25065047
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278851
[1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1053794
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
1-(2,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine
CID 68559968
4-(2,4-dimethylphenyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106748
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 36755784
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 52897905

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone (CID 45279622) is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone is Cc1ccc(N2CCN(C(=O)CNCc3cc(-c4ccco4)n(-c4ccccc4)n3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The InChIKey is RSHKUJYUNYZIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-21-10-11-25(22(2)17-21)31-12-14-32(15-13-31)28(34)20-29-19-23-18-26(27-9-6-16-35-27)33(30-23)24-7-4-3-5-8-24/h3-11,16-18,29H,12-15,19-20H2,1-2H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone has a molecular weight of 469.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone is sourced from PubChem (CID 45279622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).