4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C36H30ClN5O2 — CID 126372842

About 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 126372842) has the molecular formula C36H30ClN5O2 and a molecular weight of 600.12 g/mol. Its IUPAC name is 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
• PubChem CID: 126372842
• Molecular Formula: C36H30ClN5O2
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.21
• IUPAC Name: 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
• SMILES: Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c2cn(Cc3ccccc3Cl)c3ccccc23)cc1
• InChI: InChI=1S/C36H30ClN5O2/c1-21-11-15-23(16-12-21)33-31(35(43)40-38-33)30(32-34(39-41-36(32)44)24-17-13-22(2)14-18-24)27-20-42(29-10-6-4-8-26(27)29)19-25-7-3-5-9-28(25)37/h3-18,20,30H,19H2,1-2H3,(H2,38,40,43)(H2,39,41,44)
• InChIKey: PCUAGQMNSFNUJE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 102.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 126372842) is 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c2cn(Cc3ccccc3Cl)c3ccccc23)cc1.

What is the InChIKey of 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The InChIKey is PCUAGQMNSFNUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN5O2/c1-21-11-15-23(16-12-21)33-31(35(43)40-38-33)30(32-34(39-41-36(32)44)24-17-13-22(2)14-18-24)27-20-42(29-10-6-4-8-26(27)29)19-25-7-3-5-9-28(25)37/h3-18,20,30H,19H2,1-2H3,(H2,38,40,43)(H2,39,41,44).

What are the key properties of 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 600.12 g/mol, XLogP of 7.51, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126372842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).