2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C27H34N6O — CID 90507503

IUPAC2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H34N6O/c1-22-27(23(2)33(28-22)25-11-7-4-8-12-25)32-15-13-29(14-16-32)21-26(34)31-19-17-30(18-20-31)24-9-5-3-6-10-24/h3-12H,13-21H2,1-2H3
InChIKeyDKWFWCYGVHVQEG-UHFFFAOYSA-N
MW458.61 g/mol
LogP2.96
Rot. Bonds5

About 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 90507503) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID90507503
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H34N6O/c1-22-27(23(2)33(28-22)25-11-7-4-8-12-25)32-15-13-29(14-16-32)21-26(34)31-19-17-30(18-20-31)24-9-5-3-6-10-24/h3-12H,13-21H2,1-2H3
InChIKeyDKWFWCYGVHVQEG-UHFFFAOYSA-N
XLogP2.96
TPSA47.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90507505
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]ethanone
CID 90507580
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]butan-1-one
CID 90506606
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90506686
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 90506613
cyclopentyl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506616
4-[[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]amino]benzamide
CID 90507570
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90507543
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
CID 9255518
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 90506631
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 90507559

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 90507503) is 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is DKWFWCYGVHVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-22-27(23(2)33(28-22)25-11-7-4-8-12-25)32-15-13-29(14-16-32)21-26(34)31-19-17-30(18-20-31)24-9-5-3-6-10-24/h3-12H,13-21H2,1-2H3.
What are the key properties of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 458.61 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90507503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).