1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C29H30ClFN4O3 — CID 98401775

About 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 98401775) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 g/mol. Its IUPAC name is 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 98401775
• Molecular Formula: C29H30ClFN4O3
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.20
• IUPAC Name: 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1
• InChI: InChI=1S/C29H30ClFN4O3/c1-37-20-11-12-28(38-2)22(17-20)27-18-25(21-7-3-4-8-23(21)30)32-35(27)29(36)19-33-13-15-34(16-14-33)26-10-6-5-9-24(26)31/h3-12,17,27H,13-16,18-19H2,1-2H3/t27-/m0/s1
• InChIKey: NSAHIKCFYJMTQS-MHZLTWQESA-N
• XLogP: 5.00
• TPSA: 57.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 98401775) is 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is COc1ccc(OC)c([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1.

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

The InChIKey is NSAHIKCFYJMTQS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-37-20-11-12-28(38-2)22(17-20)27-18-25(21-7-3-4-8-23(21)30)32-35(27)29(36)19-33-13-15-34(16-14-33)26-10-6-5-9-24(26)31/h3-12,17,27H,13-16,18-19H2,1-2H3/t27-/m0/s1.

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

1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 537.04 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 98401775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).