1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C31H35FN4O2 — CID 46030875

About 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 46030875) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 46030875
• Molecular Formula: C31H35FN4O2
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: CCOc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1
• InChI: InChI=1S/C31H35FN4O2/c1-4-38-26-13-11-24(12-14-26)30-20-28(25-10-9-22(2)23(3)19-25)33-36(30)31(37)21-34-15-17-35(18-16-34)29-8-6-5-7-27(29)32/h5-14,19,30H,4,15-18,20-21H2,1-3H3
• InChIKey: ABNIMRTWLMTBRY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 48.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 46030875) is 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is CCOc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1.

What is the InChIKey of 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

The InChIKey is ABNIMRTWLMTBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-4-38-26-13-11-24(12-14-26)30-20-28(25-10-9-22(2)23(3)19-25)33-36(30)31(37)21-34-15-17-35(18-16-34)29-8-6-5-7-27(29)32/h5-14,19,30H,4,15-18,20-21H2,1-3H3.

What are the key properties of 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 514.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46030875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).