1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C18H19ClN8O2 — CID 78898270

About 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 78898270) has the molecular formula C18H19ClN8O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
• PubChem CID: 78898270
• Molecular Formula: C18H19ClN8O2
• Molecular Weight: 414.86 g/mol
• Exact Mass: 414.13
• IUPAC Name: 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
• SMILES: O=C(Cn1cnnn1)N1CCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CC1
• InChI: InChI=1S/C18H19ClN8O2/c19-16-4-2-1-3-14(16)10-26-11-15(9-21-26)18(29)25-7-5-24(6-8-25)17(28)12-27-13-20-22-23-27/h1-4,9,11,13H,5-8,10,12H2
• InChIKey: FQMBLZLQHQCVTQ-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 102.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.86
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The IUPAC name of 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 78898270) is 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CC1.

What is the InChIKey of 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The InChIKey is FQMBLZLQHQCVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8O2/c19-16-4-2-1-3-14(16)10-26-11-15(9-21-26)18(29)25-7-5-24(6-8-25)17(28)12-27-13-20-22-23-27/h1-4,9,11,13H,5-8,10,12H2.

What are the key properties of 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 414.86 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 78898270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).