1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H17ClF3IN4O2 — CID 162580908

About 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 162580908) has the molecular formula C18H17ClF3IN4O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 162580908
• Molecular Formula: C18H17ClF3IN4O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.00
• IUPAC Name: 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)c#cc1Cl
• InChI: InChI=1S/C18H17ClF3IN4O2/c1-11-16(23)17(18(20,21)22)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h9H,5-8,10H2,1-2H3
• InChIKey: NXGRAFPGCDLPGO-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 162580908) is 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)c#cc1Cl.

What is the InChIKey of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is NXGRAFPGCDLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3IN4O2/c1-11-16(23)17(18(20,21)22)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h9H,5-8,10H2,1-2H3.

What are the key properties of 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 540.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 162580908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).