N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane

C86H135F7N12O8 — CID 159214850

IUPACN-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane
SMILESC.C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(F)c(OC(CC)CO)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC(CC)CO)cc(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC)c(CC(C)C)c(OC)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)cc(C(C)(C)C)c1
InChIInChI=1S/C22H35N3O2.C21H33N3O2.C20H27F4N3O2.C20H28F3N3O2.3CH4/c1-7-8-9-25(5)16-18-15-23-24-21(18)17-12-19(22(2,3)4)14-20(13-17)27-11-10-26-6;1-7-8-9-24(4)14-17-13-22-23-21(17)16-11-19(25-5)18(10-15(2)3)20(12-16)26-6;1-4-6-7-27(3)11-14-10-25-26-18(14)13-8-16(20(22,23)24)19(17(21)9-13)29-15(5-2)12-28;1-4-6-7-26(3)12-15-11-24-25-19(15)14-8-16(20(21,22)23)10-18(9-14)28-17(5-2)13-27;;;/h12-15H,7-11,16H2,1-6H3,(H,23,24);11-13,15H,7-10,14H2,1-6H3,(H,22,23);8-10,15,28H,4-7,11-12H2,1-3H3,(H,25,26);8-11,17,27H,4-7,12-13H2,1-3H3,(H,24,25);3*1H4
InChIKeyKQYAJPPFOHWJBO-UHFFFAOYSA-N
MW1598.09 g/mol
LogP20.16
Rot. Bonds40

About N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane

N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane (PubChem CID 159214850) has the molecular formula C86H135F7N12O8 and a molecular weight of 1598.09 g/mol. Its IUPAC name is N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane.

Molecular Properties

Compound NameN-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane
PubChem CID159214850
Molecular FormulaC86H135F7N12O8
Molecular Weight1598.09 g/mol
Exact Mass1597.04
IUPAC NameN-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane
SMILESC.C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(F)c(OC(CC)CO)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC(CC)CO)cc(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC)c(CC(C)C)c(OC)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)cc(C(C)(C)C)c1
InChIInChI=1S/C22H35N3O2.C21H33N3O2.C20H27F4N3O2.C20H28F3N3O2.3CH4/c1-7-8-9-25(5)16-18-15-23-24-21(18)17-12-19(22(2,3)4)14-20(13-17)27-11-10-26-6;1-7-8-9-24(4)14-17-13-22-23-21(17)16-11-19(25-5)18(10-15(2)3)20(12-16)26-6;1-4-6-7-27(3)11-14-10-25-26-18(14)13-8-16(20(22,23)24)19(17(21)9-13)29-15(5-2)12-28;1-4-6-7-26(3)12-15-11-24-25-19(15)14-8-16(20(21,22)23)10-18(9-14)28-17(5-2)13-27;;;/h12-15H,7-11,16H2,1-6H3,(H,23,24);11-13,15H,7-10,14H2,1-6H3,(H,22,23);8-10,15,28H,4-7,11-12H2,1-3H3,(H,25,26);8-11,17,27H,4-7,12-13H2,1-3H3,(H,24,25);3*1H4
InChIKeyKQYAJPPFOHWJBO-UHFFFAOYSA-N
XLogP20.16
TPSA223.52 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001598.09
LogP ≤ 520.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane?
The IUPAC name of N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane (CID 159214850) is N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane.
What is the SMILES notation for N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane?
The canonical SMILES for N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane is C.C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(F)c(OC(CC)CO)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC(CC)CO)cc(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC)c(CC(C)C)c(OC)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)cc(C(C)(C)C)c1.
What is the InChIKey of N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane?
The InChIKey is KQYAJPPFOHWJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.C21H33N3O2.C20H27F4N3O2.C20H28F3N3O2.3CH4/c1-7-8-9-25(5)16-18-15-23-24-21(18)17-12-19(22(2,3)4)14-20(13-17)27-11-10-26-6;1-7-8-9-24(4)14-17-13-22-23-21(17)16-11-19(25-5)18(10-15(2)3)20(12-16)26-6;1-4-6-7-27(3)11-14-10-25-26-18(14)13-8-16(20(22,23)24)19(17(21)9-13)29-15(5-2)12-28;1-4-6-7-26(3)12-15-11-24-25-19(15)14-8-16(20(21,22)23)10-18(9-14)28-17(5-2)13-27;;;/h12-15H,7-11,16H2,1-6H3,(H,23,24);11-13,15H,7-10,14H2,1-6H3,(H,22,23);8-10,15,28H,4-7,11-12H2,1-3H3,(H,25,26);8-11,17,27H,4-7,12-13H2,1-3H3,(H,24,25);3*1H4.
What are the key properties of N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane?
N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane has a molecular weight of 1598.09 g/mol, XLogP of 20.16, 40 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol;2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]butan-1-ol;N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane is sourced from PubChem (CID 159214850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).