1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone

C27H21BrClN3O — CID 97309650

About 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 97309650) has the molecular formula C27H21BrClN3O and a molecular weight of 518.84 g/mol. Its IUPAC name is 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 97309650
• Molecular Formula: C27H21BrClN3O
• Molecular Weight: 518.84 g/mol
• Exact Mass: 517.06
• IUPAC Name: 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1cccc(Br)c1
• InChI: InChI=1S/C27H21BrClN3O/c1-16-26(24-15-25(32(31-24)17(2)33)19-6-5-7-20(28)14-19)27(18-10-12-21(29)13-11-18)22-8-3-4-9-23(22)30-16/h3-14,25H,15H2,1-2H3/t25-/m1/s1
• InChIKey: XKYVMBKQDMTQOW-RUZDIDTESA-N
• XLogP: 7.32
• TPSA: 45.56 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.84
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone (CID 97309650) is 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1cccc(Br)c1.

What is the InChIKey of 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is XKYVMBKQDMTQOW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H21BrClN3O/c1-16-26(24-15-25(32(31-24)17(2)33)19-6-5-7-20(28)14-19)27(18-10-12-21(29)13-11-18)22-8-3-4-9-23(22)30-16/h3-14,25H,15H2,1-2H3/t25-/m1/s1.

What are the key properties of 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone?

1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 518.84 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 97309650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).