[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C29H23ClN2O5 — CID 23854783

About [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 23854783) has the molecular formula C29H23ClN2O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
• PubChem CID: 23854783
• Molecular Formula: C29H23ClN2O5
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.13
• IUPAC Name: [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cc(Cl)ccc2O)cc1
• InChI: InChI=1S/C29H23ClN2O5/c1-36-23-11-8-19(9-12-23)26-16-25(21-7-6-18-4-2-3-5-20(18)14-21)31-32(26)28(34)17-37-29(35)24-15-22(30)10-13-27(24)33/h2-15,26,33H,16-17H2,1H3
• InChIKey: CVXAAAYECXECMD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?

The IUPAC name of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 23854783) is [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?

The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cc(Cl)ccc2O)cc1.

What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?

The InChIKey is CVXAAAYECXECMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5/c1-36-23-11-8-19(9-12-23)26-16-25(21-7-6-18-4-2-3-5-20(18)14-21)31-32(26)28(34)17-37-29(35)24-15-22(30)10-13-27(24)33/h2-15,26,33H,16-17H2,1H3.

What are the key properties of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?

[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 514.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 23854783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).