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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542873
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-morpholin-4-ylacetamide
CID 8903865
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
N-(4-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7436916
N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 9035450
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7797570
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759291
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8007009
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 21105221
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529166

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).