1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine

C81H117F9N12O5 — CID 159101579

About 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine

1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine (PubChem CID 159101579) has the molecular formula C81H117F9N12O5 and a molecular weight of 1509.89 g/mol. Its IUPAC name is 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine.

Molecular Properties

• Compound Name: 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
• PubChem CID: 159101579
• Molecular Formula: C81H117F9N12O5
• Molecular Weight: 1509.89 g/mol
• Exact Mass: 1508.91
• IUPAC Name: 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
• SMILES: CCCCN(C)Cc1[nH]ncc1-c1cc(C(O)C(C)C)cc(C(C)(F)F)c1.CCCCN(C)Cc1[nH]ncc1-c1cc(OCC(C)C)cc(C(C)(F)F)c1.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCC)cc(C(F)(F)F)c1.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCOC)cc(C(C)(F)F)c1
• InChI: InChI=1S/2C21H31F2N3O.C20H29F2N3O2.C19H26F3N3O/c1-6-7-8-26(5)13-20-19(12-24-25-20)16-9-17(21(4,22)23)11-18(10-16)27-14-15(2)3;1-6-7-8-26(5)13-19-18(12-24-25-19)15-9-16(20(27)14(2)3)11-17(10-15)21(4,22)23;1-5-6-7-25(3)14-19-18(13-23-24-19)15-10-16(20(2,21)22)12-17(11-15)27-9-8-26-4;1-4-6-7-25(3)13-18-17(12-23-24-18)14-9-15(19(20,21)22)11-16(10-14)26-8-5-2/h9-12,15H,6-8,13-14H2,1-5H3,(H,24,25);9-12,14,20,27H,6-8,13H2,1-5H3,(H,24,25);10-13H,5-9,14H2,1-4H3,(H,23,24);9-12H,4-8,13H2,1-3H3,(H,23,24)
• InChIKey: KDIVDXVYOMFXGU-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 184.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.89
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	5
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 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?

The IUPAC name of 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine (CID 159101579) is 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine.

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

The canonical SMILES for 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine is CCCCN(C)Cc1[nH]ncc1-c1cc(C(O)C(C)C)cc(C(C)(F)F)c1.CCCCN(C)Cc1[nH]ncc1-c1cc(OCC(C)C)cc(C(C)(F)F)c1.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCC)cc(C(F)(F)F)c1.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCOC)cc(C(C)(F)F)c1.

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

The InChIKey is KDIVDXVYOMFXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H31F2N3O.C20H29F2N3O2.C19H26F3N3O/c1-6-7-8-26(5)13-20-19(12-24-25-20)16-9-17(21(4,22)23)11-18(10-16)27-14-15(2)3;1-6-7-8-26(5)13-19-18(12-24-25-19)15-9-16(20(27)14(2)3)11-17(10-15)21(4,22)23;1-5-6-7-25(3)14-19-18(13-23-24-19)15-10-16(20(2,21)22)12-17(11-15)27-9-8-26-4;1-4-6-7-25(3)13-18-17(12-23-24-18)14-9-15(19(20,21)22)11-16(10-14)26-8-5-2/h9-12,15H,6-8,13-14H2,1-5H3,(H,24,25);9-12,14,20,27H,6-8,13H2,1-5H3,(H,24,25);10-13H,5-9,14H2,1-4H3,(H,23,24);9-12H,4-8,13H2,1-3H3,(H,23,24).

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

1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine has a molecular weight of 1509.89 g/mol, XLogP of 20.13, 39 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-5-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-ol;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 159101579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).