[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C30H30N4O3 — CID 55472328

About [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 55472328) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

• Compound Name: [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
• PubChem CID: 55472328
• Molecular Formula: C30H30N4O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23
• IUPAC Name: [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
• SMILES: Cc1nn(C)c(C)c1CCC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1
• InChI: InChI=1S/C30H30N4O3/c1-20-26(21(2)33(3)31-20)15-16-30(36)37-19-29(35)34-28(23-10-5-4-6-11-23)18-27(32-34)25-14-13-22-9-7-8-12-24(22)17-25/h4-14,17,28H,15-16,18-19H2,1-3H3
• InChIKey: JXHBXJININCFNF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 76.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?

The IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 55472328) is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

What is the SMILES notation for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?

The canonical SMILES for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1.

What is the InChIKey of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?

The InChIKey is JXHBXJININCFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20-26(21(2)33(3)31-20)15-16-30(36)37-19-29(35)34-28(23-10-5-4-6-11-23)18-27(32-34)25-14-13-22-9-7-8-12-24(22)17-25/h4-14,17,28H,15-16,18-19H2,1-3H3.

What are the key properties of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?

[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 494.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55472328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).