1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

C21H23ClN6O — CID 55411399

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C21H23ClN6O/c1-16-5-7-18(8-6-16)21-23-25-28(24-21)15-20(29)27-11-9-26(10-12-27)14-17-3-2-4-19(22)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyUFEXSJDHFAUTQK-UHFFFAOYSA-N
MW410.91 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 55411399) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID55411399
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C21H23ClN6O/c1-16-5-7-18(8-6-16)21-23-25-28(24-21)15-20(29)27-11-9-26(10-12-27)14-17-3-2-4-19(22)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyUFEXSJDHFAUTQK-UHFFFAOYSA-N
XLogP2.65
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 78835314
2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7465674
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 78835628
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531525
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(5-phenyltetrazol-2-yl)methyl]pyrazol-3-yl]methanone
CID 19472615
2-(benzotriazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323586
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485075
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-N-ethylpiperazine-1-carboxamide
CID 78819339
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78792801
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 19558445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (CID 55411399) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is UFEXSJDHFAUTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-16-5-7-18(8-6-16)21-23-25-28(24-21)15-20(29)27-11-9-26(10-12-27)14-17-3-2-4-19(22)13-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 410.91 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 55411399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).