[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate

C37H31N3O4 — CID 98411607

About [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate

[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate (PubChem CID 98411607) has the molecular formula C37H31N3O4 and a molecular weight of 581.67 g/mol. Its IUPAC name is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
• PubChem CID: 98411607
• Molecular Formula: C37H31N3O4
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.23
• IUPAC Name: [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
• SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H31N3O4/c41-35(25-44-37(43)33(22-26-12-4-1-5-13-26)38-36(42)29-17-8-3-9-18-29)40-34(28-15-6-2-7-16-28)24-32(39-40)31-21-20-27-14-10-11-19-30(27)23-31/h1-21,23,33-34H,22,24-25H2,(H,38,42)/t33-,34-/m1/s1
• InChIKey: HFRMWWKUMUWMNI-KKLWWLSJSA-N
• XLogP: 6.10
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate?

The IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate (CID 98411607) is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate.

What is the SMILES notation for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate?

The canonical SMILES for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate is O=C(N[C@H](Cc1ccccc1)C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)c1ccccc1.

What is the InChIKey of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate?

The InChIKey is HFRMWWKUMUWMNI-KKLWWLSJSA-N. The full InChI is InChI=1S/C37H31N3O4/c41-35(25-44-37(43)33(22-26-12-4-1-5-13-26)38-36(42)29-17-8-3-9-18-29)40-34(28-15-6-2-7-16-28)24-32(39-40)31-21-20-27-14-10-11-19-30(27)23-31/h1-21,23,33-34H,22,24-25H2,(H,38,42)/t33-,34-/m1/s1.

What are the key properties of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate?

[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate has a molecular weight of 581.67 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 98411607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).