1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium

C20H21Cl2N4+ — CID 7317326

IUPAC1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium
SMILESClc1ccc(-c2[nH]ncc2C[NH+]2CCN(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4/c21-16-6-7-18(19(22)12-16)20-15(13-23-24-20)14-25-8-10-26(11-9-25)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H,23,24)/p+1
InChIKeyHYMCBYTYYMVFTC-UHFFFAOYSA-O
MW388.32 g/mol
LogP3.29
Rot. Bonds4

About 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium

1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium (PubChem CID 7317326) has the molecular formula C20H21Cl2N4+ and a molecular weight of 388.32 g/mol. Its IUPAC name is 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium
PubChem CID7317326
Molecular FormulaC20H21Cl2N4+
Molecular Weight388.32 g/mol
Exact Mass387.11
IUPAC Name1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium
SMILESClc1ccc(-c2[nH]ncc2C[NH+]2CCN(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4/c21-16-6-7-18(19(22)12-16)20-15(13-23-24-20)14-25-8-10-26(11-9-25)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H,23,24)/p+1
InChIKeyHYMCBYTYYMVFTC-UHFFFAOYSA-O
XLogP3.29
TPSA36.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium (CID 7317326) is 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium is Clc1ccc(-c2[nH]ncc2C[NH+]2CCN(c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium?
The InChIKey is HYMCBYTYYMVFTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20Cl2N4/c21-16-6-7-18(19(22)12-16)20-15(13-23-24-20)14-25-8-10-26(11-9-25)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H,23,24)/p+1.
What are the key properties of 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium?
1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium has a molecular weight of 388.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7317326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).