[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C27H20BrN3O3 — CID 42524032

About [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 42524032) has the molecular formula C27H20BrN3O3 and a molecular weight of 514.38 g/mol. Its IUPAC name is [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
• PubChem CID: 42524032
• Molecular Formula: C27H20BrN3O3
• Molecular Weight: 514.38 g/mol
• Exact Mass: 513.07
• IUPAC Name: [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
• SMILES: O=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)c1cncc(Br)c1
• InChI: InChI=1S/C27H20BrN3O3/c28-23-13-22(15-29-16-23)27(33)34-17-26(32)31-25(19-7-2-1-3-8-19)14-24(30-31)21-11-10-18-6-4-5-9-20(18)12-21/h1-13,15-16,25H,14,17H2/t25-/m0/s1
• InChIKey: LNNHNPALNCQOGX-VWLOTQADSA-N
• XLogP: 5.53
• TPSA: 71.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?

The IUPAC name of [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 42524032) is [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

What is the SMILES notation for [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?

The canonical SMILES for [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)c1cncc(Br)c1.

What is the InChIKey of [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?

The InChIKey is LNNHNPALNCQOGX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20BrN3O3/c28-23-13-22(15-29-16-23)27(33)34-17-26(32)31-25(19-7-2-1-3-8-19)14-24(30-31)21-11-10-18-6-4-5-9-20(18)12-21/h1-13,15-16,25H,14,17H2/t25-/m0/s1.

What are the key properties of [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?

[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 514.38 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 42524032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).