N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C20H23ClN7O+ — CID 8542558

IUPACN-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22ClN7O/c1-26-18(13-17(25-26)15-3-5-16(21)6-4-15)24-19(29)14-27-9-11-28(12-10-27)20-22-7-2-8-23-20/h2-8,13H,9-12,14H2,1H3,(H,24,29)/p+1
InChIKeyDAXVEIPBWAWLLG-UHFFFAOYSA-O
MW412.91 g/mol
LogP0.87
Rot. Bonds5

About N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8542558) has the molecular formula C20H23ClN7O+ and a molecular weight of 412.91 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8542558
Molecular FormulaC20H23ClN7O+
Molecular Weight412.91 g/mol
Exact Mass412.16
IUPAC NameN-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22ClN7O/c1-26-18(13-17(25-26)15-3-5-16(21)6-4-15)24-19(29)14-27-9-11-28(12-10-27)20-22-7-2-8-23-20/h2-8,13H,9-12,14H2,1H3,(H,24,29)/p+1
InChIKeyDAXVEIPBWAWLLG-UHFFFAOYSA-O
XLogP0.87
TPSA80.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8542558) is N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is DAXVEIPBWAWLLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN7O/c1-26-18(13-17(25-26)15-3-5-16(21)6-4-15)24-19(29)14-27-9-11-28(12-10-27)20-22-7-2-8-23-20/h2-8,13H,9-12,14H2,1H3,(H,24,29)/p+1.
What are the key properties of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 412.91 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8542558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).