N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C58H80Cl3F7N10O6 — CID 161288730

About N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 161288730) has the molecular formula C58H80Cl3F7N10O6 and a molecular weight of 1252.69 g/mol. Its IUPAC name is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
• PubChem CID: 161288730
• Molecular Formula: C58H80Cl3F7N10O6
• Molecular Weight: 1252.69 g/mol
• Exact Mass: 1250.52
• IUPAC Name: N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
• SMILES: CCCCN(C)Cc1cn[nH]c1-c1cc(OCCCOC)c(Cl)c(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(C)(F)F)c1.COCCOc1cc(-c2[nH]ncc2CN(C)CCN)cc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C21H30ClF2N3O2.C20H28ClF2N3O2.C17H22ClF3N4O2/c1-5-6-8-27(3)14-16-13-25-26-20(16)15-11-17(21(2,23)24)19(22)18(12-15)29-10-7-9-28-4;1-5-6-7-26(3)13-15-12-24-25-19(15)14-10-16(20(2,22)23)18(21)17(11-14)28-9-8-27-4;1-25(4-3-22)10-12-9-23-24-16(12)11-7-13(17(19,20)21)15(18)14(8-11)27-6-5-26-2/h11-13H,5-10,14H2,1-4H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25);7-9H,3-6,10,22H2,1-2H3,(H,23,24)
• InChIKey: VGBJUBCLEYNYNW-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 177.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.69
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 161288730) is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

What is the SMILES notation for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The canonical SMILES for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CCCCN(C)Cc1cn[nH]c1-c1cc(OCCCOC)c(Cl)c(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(C)(F)F)c1.COCCOc1cc(-c2[nH]ncc2CN(C)CCN)cc(C(F)(F)F)c1Cl.

What is the InChIKey of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The InChIKey is VGBJUBCLEYNYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF2N3O2.C20H28ClF2N3O2.C17H22ClF3N4O2/c1-5-6-8-27(3)14-16-13-25-26-20(16)15-11-17(21(2,23)24)19(22)18(12-15)29-10-7-9-28-4;1-5-6-7-26(3)13-15-12-24-25-19(15)14-10-16(20(2,22)23)18(21)17(11-14)28-9-8-27-4;1-25(4-3-22)10-12-9-23-24-16(12)11-7-13(17(19,20)21)15(18)14(8-11)27-6-5-26-2/h11-13H,5-10,14H2,1-4H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25);7-9H,3-6,10,22H2,1-2H3,(H,23,24).

What are the key properties of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 1252.69 g/mol, XLogP of 13.75, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 161288730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).