bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline

C63H61Cl3N10 — CID 160971651

About bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline

bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline (PubChem CID 160971651) has the molecular formula C63H61Cl3N10 and a molecular weight of 1064.61 g/mol. Its IUPAC name is bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline.

Molecular Properties

• Compound Name: bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
• PubChem CID: 160971651
• Molecular Formula: C63H61Cl3N10
• Molecular Weight: 1064.61 g/mol
• Exact Mass: 1062.41
• IUPAC Name: bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
• SMILES: Clc1ccc(-c2n[nH]c(CC3CCCCC3)c2-c2ccncc2)cc1.Clc1ccc(-c2n[nH]c(CC3CCCCC3)c2-c2ccncc2)cc1.Nc1cccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)c1
• InChI: InChI=1S/C21H17ClN4.2C21H22ClN3/c22-17-6-4-16(5-7-17)21-20(15-8-10-24-11-9-15)19(25-26-21)13-14-2-1-3-18(23)12-14;2*22-18-8-6-17(7-9-18)21-20(16-10-12-23-13-11-16)19(24-25-21)14-15-4-2-1-3-5-15/h1-12H,13,23H2,(H,25,26);2*6-13,15H,1-5,14H2,(H,24,25)
• InChIKey: SYIKESAJKBMBSC-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 150.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.61
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?

The IUPAC name of bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline (CID 160971651) is bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline.

What is the SMILES notation for bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?

The canonical SMILES for bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline is Clc1ccc(-c2n[nH]c(CC3CCCCC3)c2-c2ccncc2)cc1.Clc1ccc(-c2n[nH]c(CC3CCCCC3)c2-c2ccncc2)cc1.Nc1cccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)c1.

What is the InChIKey of bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?

The InChIKey is SYIKESAJKBMBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4.2C21H22ClN3/c22-17-6-4-16(5-7-17)21-20(15-8-10-24-11-9-15)19(25-26-21)13-14-2-1-3-18(23)12-14;2*22-18-8-6-17(7-9-18)21-20(16-10-12-23-13-11-16)19(24-25-21)14-15-4-2-1-3-5-15/h1-12H,13,23H2,(H,25,26);2*6-13,15H,1-5,14H2,(H,24,25).

What are the key properties of bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?

bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline has a molecular weight of 1064.61 g/mol, XLogP of 16.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-1H-pyrazol-4-yl]pyridine);3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline is sourced from PubChem (CID 160971651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).