1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone

C27H35N5O — CID 142702750

IUPAC1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone
SMILESCCCc1cc(CNCC(=O)N2CCNCC2c2cccc(C)c2C)nn1-c1ccccc1
InChIInChI=1S/C27H35N5O/c1-4-9-24-16-22(30-32(24)23-11-6-5-7-12-23)17-29-19-27(33)31-15-14-28-18-26(31)25-13-8-10-20(2)21(25)3/h5-8,10-13,16,26,28-29H,4,9,14-15,17-19H2,1-3H3
InChIKeyWKNSETGHRGSQOC-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.70
Rot. Bonds8

About 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone

1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone (PubChem CID 142702750) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone
PubChem CID142702750
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone
SMILESCCCc1cc(CNCC(=O)N2CCNCC2c2cccc(C)c2C)nn1-c1ccccc1
InChIInChI=1S/C27H35N5O/c1-4-9-24-16-22(30-32(24)23-11-6-5-7-12-23)17-29-19-27(33)31-15-14-28-18-26(31)25-13-8-10-20(2)21(25)3/h5-8,10-13,16,26,28-29H,4,9,14-15,17-19H2,1-3H3
InChIKeyWKNSETGHRGSQOC-UHFFFAOYSA-N
XLogP3.70
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone?
The IUPAC name of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone (CID 142702750) is 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone.
What is the SMILES notation for 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone?
The canonical SMILES for 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone is CCCc1cc(CNCC(=O)N2CCNCC2c2cccc(C)c2C)nn1-c1ccccc1.
What is the InChIKey of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone?
The InChIKey is WKNSETGHRGSQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-4-9-24-16-22(30-32(24)23-11-6-5-7-12-23)17-29-19-27(33)31-15-14-28-18-26(31)25-13-8-10-20(2)21(25)3/h5-8,10-13,16,26,28-29H,4,9,14-15,17-19H2,1-3H3.
What are the key properties of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone?
1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone has a molecular weight of 445.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone is sourced from PubChem (CID 142702750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).