2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine

C85H118ClF12N13O6 — CID 159296607

About 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine

2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine (PubChem CID 159296607) has the molecular formula C85H118ClF12N13O6 and a molecular weight of 1681.39 g/mol. Its IUPAC name is 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine.

Molecular Properties

• Compound Name: 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
• PubChem CID: 159296607
• Molecular Formula: C85H118ClF12N13O6
• Molecular Weight: 1681.39 g/mol
• Exact Mass: 1679.88
• IUPAC Name: 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
• SMILES: CCCCN(C)Cc1[nH]ncc1-c1c(F)c(OCCCOC)cc(C(F)(F)F)c1C#N.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCC)cc1CC(C)C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCC(C)C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCOC)cc(C(C)(F)F)c1Cl
• InChI: InChI=1S/C23H34F3N3O.C21H26F4N4O2.C21H30F3N3O.C20H28ClF2N3O2/c1-6-8-9-29(5)15-21-19(14-27-28-21)18-13-20(23(24,25)26)22(30-10-7-2)12-17(18)11-16(3)4;1-4-5-7-29(2)13-17-15(12-27-28-17)19-14(11-26)16(21(23,24)25)10-18(20(19)22)31-9-6-8-30-3;1-6-7-8-27(5)12-19-18(11-25-26-19)17-9-16(21(22,23)24)10-20(15(17)4)28-13-14(2)3;1-5-6-7-26(3)13-18-16(12-24-25-18)15-10-14(28-9-8-27-4)11-17(19(15)21)20(2,22)23/h12-14,16H,6-11,15H2,1-5H3,(H,27,28);10,12H,4-9,13H2,1-3H3,(H,27,28);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25)
• InChIKey: LAUMTZXURCBASD-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 206.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.39
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?

The IUPAC name of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine (CID 159296607) is 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine.

What is the SMILES notation for 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?

The canonical SMILES for 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine is CCCCN(C)Cc1[nH]ncc1-c1c(F)c(OCCCOC)cc(C(F)(F)F)c1C#N.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCC)cc1CC(C)C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCC(C)C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCOC)cc(C(C)(F)F)c1Cl.

What is the InChIKey of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?

The InChIKey is LAUMTZXURCBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O.C21H26F4N4O2.C21H30F3N3O.C20H28ClF2N3O2/c1-6-8-9-29(5)15-21-19(14-27-28-21)18-13-20(23(24,25)26)22(30-10-7-2)12-17(18)11-16(3)4;1-4-5-7-29(2)13-17-15(12-27-28-17)19-14(11-26)16(21(23,24)25)10-18(20(19)22)31-9-6-8-30-3;1-6-7-8-27(5)12-19-18(11-25-26-19)17-9-16(21(22,23)24)10-20(15(17)4)28-13-14(2)3;1-5-6-7-26(3)13-18-16(12-24-25-18)15-10-14(28-9-8-27-4)11-17(19(15)21)20(2,22)23/h12-14,16H,6-11,15H2,1-5H3,(H,27,28);10,12H,4-9,13H2,1-3H3,(H,27,28);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25).

What are the key properties of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?

2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine has a molecular weight of 1681.39 g/mol, XLogP of 21.84, 42 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 159296607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).