[3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C30H29FN4O2 — CID 6093083

About [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6093083) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 6093083
• Molecular Formula: C30H29FN4O2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.23
• IUPAC Name: [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H29FN4O2/c1-37-27-15-13-26(14-16-27)35-29(22-28(32-35)24-9-11-25(31)12-10-24)30(36)34-20-18-33(19-21-34)17-5-8-23-6-3-2-4-7-23/h2-16,22H,17-21H2,1H3/b8-5+
• InChIKey: YERURWUACKQMJL-VMPITWQZSA-N
• XLogP: 5.16
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6093083) is [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.

What is the InChIKey of [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is YERURWUACKQMJL-VMPITWQZSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-37-27-15-13-26(14-16-27)35-29(22-28(32-35)24-9-11-25(31)12-10-24)30(36)34-20-18-33(19-21-34)17-5-8-23-6-3-2-4-7-23/h2-16,22H,17-21H2,1H3/b8-5+.

What are the key properties of [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 496.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6093083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).