5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C25H19Cl2N3O4 — CID 162644577

About 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 162644577) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 162644577
• Molecular Formula: C25H19Cl2N3O4
• Molecular Weight: 496.35 g/mol
• Exact Mass: 495.08
• IUPAC Name: 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccc(Cl)cc32)C(c2ccccc2Cl)C1
• InChI: InChI=1S/C25H19Cl2N3O4/c1-33-22-9-5-3-7-17(22)19-13-20(16-6-2-4-8-18(16)27)30(28-19)24(31)14-29-21-12-15(26)10-11-23(21)34-25(29)32/h2-12,20H,13-14H2,1H3
• InChIKey: VQYZLKQTQKEZPX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 162644577) is 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccc(Cl)cc32)C(c2ccccc2Cl)C1.

What is the InChIKey of 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is VQYZLKQTQKEZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c1-33-22-9-5-3-7-17(22)19-13-20(16-6-2-4-8-18(16)27)30(28-19)24(31)14-29-21-12-15(26)10-11-23(21)34-25(29)32/h2-12,20H,13-14H2,1H3.

What are the key properties of 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 496.35 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 162644577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).