2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine

C109H141F17N16O7 — CID 157319567

About 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine

2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine (PubChem CID 157319567) has the molecular formula C109H141F17N16O7 and a molecular weight of 2110.40 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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
• PubChem CID: 157319567
• Molecular Formula: C109H141F17N16O7
• Molecular Weight: 2110.40 g/mol
• Exact Mass: 2109.09
• IUPAC Name: 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
• SMILES: C.C.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)cc(OCCC(C)C)c1F.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCCOC)cc(C(C)(F)F)c1C.CCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1C.CCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1F
• InChI: InChI=1S/C22H24F3N3O.C22H33F2N3O2.C21H26F4N4O2.C21H21F4N3O.C21H29F4N3O.2CH4/c1-4-10-28(3)14-20-18(13-26-27-20)17-12-19(22(23,24)25)21(11-15(17)2)29-16-8-6-5-7-9-16;1-6-7-9-27(4)15-17-14-25-26-21(17)19-12-18(29-11-8-10-28-5)13-20(16(19)2)22(3,23)24;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;1-3-9-28(2)13-14-12-26-27-20(14)16-10-17(21(23,24)25)19(11-18(16)22)29-15-7-5-4-6-8-15;1-5-6-8-28(4)13-18-17(12-26-27-18)16-10-15(21(23,24)25)11-19(20(16)22)29-9-7-14(2)3;;/h5-9,11-13H,4,10,14H2,1-3H3,(H,26,27);12-14H,6-11,15H2,1-5H3,(H,25,26);10,12H,4-9,13H2,1-3H3,(H,27,28);4-8,10-12H,3,9,13H2,1-2H3,(H,26,27);10-12,14H,5-9,13H2,1-4H3,(H,26,27);2*1H4
• InChIKey: BDZRBLFVZDBPDN-UHFFFAOYSA-N
• XLogP: 28.97
• TPSA: 248.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.40
LogP ≤ 5	28.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine (CID 157319567) is 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine is C.C.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)cc(OCCC(C)C)c1F.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCCOC)cc(C(C)(F)F)c1C.CCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1C.CCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1F.

What is the InChIKey of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine?

The InChIKey is BDZRBLFVZDBPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O.C22H33F2N3O2.C21H26F4N4O2.C21H21F4N3O.C21H29F4N3O.2CH4/c1-4-10-28(3)14-20-18(13-26-27-20)17-12-19(22(23,24)25)21(11-15(17)2)29-16-8-6-5-7-9-16;1-6-7-9-27(4)15-17-14-25-26-21(17)19-12-18(29-11-8-10-28-5)13-20(16(19)2)22(3,23)24;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;1-3-9-28(2)13-14-12-26-27-20(14)16-10-17(21(23,24)25)19(11-18(16)22)29-15-7-5-4-6-8-15;1-5-6-8-28(4)13-18-17(12-26-27-18)16-10-15(21(23,24)25)11-19(20(16)22)29-9-7-14(2)3;;/h5-9,11-13H,4,10,14H2,1-3H3,(H,26,27);12-14H,6-11,15H2,1-5H3,(H,25,26);10,12H,4-9,13H2,1-3H3,(H,27,28);4-8,10-12H,3,9,13H2,1-2H3,(H,26,27);10-12,14H,5-9,13H2,1-4H3,(H,26,27);2*1H4.

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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine?

2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine has a molecular weight of 2110.40 g/mol, XLogP of 28.97, 47 rotatable bonds, 5 hydrogen bond donors, and 18 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-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;methane;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 157319567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).