2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone

C22H27N4O2+ — CID 2041282

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N2NC=C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C22H26N4O2/c1-28-21-10-6-5-9-20(21)25-15-13-24(14-16-25)17-22(27)26-19(11-12-23-26)18-7-3-2-4-8-18/h2-12,19,23H,13-17H2,1H3/p+1/t19-/m1/s1
InChIKeyVRNAQPQCIXFTMG-LJQANCHMSA-O
MW379.48 g/mol
LogP1.00
Rot. Bonds5

About 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone

2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone (PubChem CID 2041282) has the molecular formula C22H27N4O2+ and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone
PubChem CID2041282
Molecular FormulaC22H27N4O2+
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N2NC=C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C22H26N4O2/c1-28-21-10-6-5-9-20(21)25-15-13-24(14-16-25)17-22(27)26-19(11-12-23-26)18-7-3-2-4-8-18/h2-12,19,23H,13-17H2,1H3/p+1/t19-/m1/s1
InChIKeyVRNAQPQCIXFTMG-LJQANCHMSA-O
XLogP1.00
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 7417593
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8687396
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
N-(4-bromophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653629
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2685021
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8687005
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687326

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone (CID 2041282) is 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone is COc1ccccc1N1CC[NH+](CC(=O)N2NC=C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone?
The InChIKey is VRNAQPQCIXFTMG-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26N4O2/c1-28-21-10-6-5-9-20(21)25-15-13-24(14-16-25)17-22(27)26-19(11-12-23-26)18-7-3-2-4-8-18/h2-12,19,23H,13-17H2,1H3/p+1/t19-/m1/s1.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone?
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone has a molecular weight of 379.48 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2041282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).