2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine

C87H123F12N13O7 — CID 159131894

About 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine

2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine (PubChem CID 159131894) has the molecular formula C87H123F12N13O7 and a molecular weight of 1691.00 g/mol. Its IUPAC name is 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
• PubChem CID: 159131894
• Molecular Formula: C87H123F12N13O7
• Molecular Weight: 1691.00 g/mol
• Exact Mass: 1689.95
• IUPAC Name: 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
• SMILES: C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCC(C)C)cc1OC1CCCC1.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCCOC)cc1C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCOC)cc1C.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCC)cc(C(F)(F)F)c1C#N
• InChI: InChI=1S/C25H36F3N3O2.C21H30F3N3O2.C20H25F3N4O.C20H28F3N3O2.CH4/c1-5-6-11-31(4)15-22-20(14-29-30-22)19-12-21(25(26,27)28)24(32-16-17(2)3)13-23(19)33-18-9-7-8-10-18;1-5-6-8-27(3)14-19-17(13-25-26-19)16-12-18(21(22,23)24)20(11-15(16)2)29-10-7-9-28-4;1-4-6-7-27(3)13-14-12-25-26-19(14)16-9-15(28-8-5-2)10-18(17(16)11-24)20(21,22)23;1-5-6-7-26(3)13-18-16(12-24-25-18)15-11-17(20(21,22)23)19(10-14(15)2)28-9-8-27-4;/h12-14,17-18H,5-11,15-16H2,1-4H3,(H,29,30);11-13H,5-10,14H2,1-4H3,(H,25,26);9-10,12H,4-8,13H2,1-3H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25);1H4
• InChIKey: KGZQXPFBPLIBMM-UHFFFAOYSA-N
• XLogP: 22.02
• TPSA: 216.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.00
LogP ≤ 5	22.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine (CID 159131894) is 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine.

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

The canonical SMILES for 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine is C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCC(C)C)cc1OC1CCCC1.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCCOC)cc1C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCOC)cc1C.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCC)cc(C(F)(F)F)c1C#N.

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

The InChIKey is KGZQXPFBPLIBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N3O2.C21H30F3N3O2.C20H25F3N4O.C20H28F3N3O2.CH4/c1-5-6-11-31(4)15-22-20(14-29-30-22)19-12-21(25(26,27)28)24(32-16-17(2)3)13-23(19)33-18-9-7-8-10-18;1-5-6-8-27(3)14-19-17(13-25-26-19)16-12-18(21(22,23)24)20(11-15(16)2)29-10-7-9-28-4;1-4-6-7-27(3)13-14-12-25-26-19(14)16-9-15(28-8-5-2)10-18(17(16)11-24)20(21,22)23;1-5-6-7-26(3)13-18-16(12-24-25-18)15-11-17(20(21,22)23)19(10-14(15)2)28-9-8-27-4;/h12-14,17-18H,5-11,15-16H2,1-4H3,(H,29,30);11-13H,5-10,14H2,1-4H3,(H,25,26);9-10,12H,4-8,13H2,1-3H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25);1H4.

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

2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1691.00 g/mol, XLogP of 22.02, 41 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-4-propoxy-6-(trifluoromethyl)benzonitrile;N-[[4-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;methane;N-[[4-[4-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[4-(3-methoxypropoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 159131894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).