4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

C78H113F3N10O7 — CID 157467955

IUPAC4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCC(C)C)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CCOc2cccc(OC)c2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(OCCC3CCOCC3)cc2)cc1
InChIInChI=1S/C30H41N3O4.C25H34N4O2.C21H30F3N3O.2CH4/c1-3-4-16-33(2)23-26-22-31-32-30(26)25-5-7-27(8-6-25)36-20-21-37-29-11-9-28(10-12-29)35-19-15-24-13-17-34-18-14-24;1-5-6-14-28(2)19-21-18-26-27-25(21)20-10-12-22(13-11-20)29(3)15-16-31-24-9-7-8-23(17-24)30-4;1-6-7-8-27(5)12-17-11-25-26-19(17)16-9-15(4)20(28-13-14(2)3)18(10-16)21(22,23)24;;/h5-12,22,24H,3-4,13-21,23H2,1-2H3,(H,31,32);7-13,17-18H,5-6,14-16,19H2,1-4H3,(H,26,27);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);2*1H4
InChIKeyBURSYIUTWMZOAG-UHFFFAOYSA-N
MW1359.82 g/mol
LogP17.74
Rot. Bonds36

About 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 157467955) has the molecular formula C78H113F3N10O7 and a molecular weight of 1359.82 g/mol. Its IUPAC name is 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID157467955
Molecular FormulaC78H113F3N10O7
Molecular Weight1359.82 g/mol
Exact Mass1358.87
IUPAC Name4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCC(C)C)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CCOc2cccc(OC)c2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(OCCC3CCOCC3)cc2)cc1
InChIInChI=1S/C30H41N3O4.C25H34N4O2.C21H30F3N3O.2CH4/c1-3-4-16-33(2)23-26-22-31-32-30(26)25-5-7-27(8-6-25)36-20-21-37-29-11-9-28(10-12-29)35-19-15-24-13-17-34-18-14-24;1-5-6-14-28(2)19-21-18-26-27-25(21)20-10-12-22(13-11-20)29(3)15-16-31-24-9-7-8-23(17-24)30-4;1-6-7-8-27(5)12-17-11-25-26-19(17)16-9-15(4)20(28-13-14(2)3)18(10-16)21(22,23)24;;/h5-12,22,24H,3-4,13-21,23H2,1-2H3,(H,31,32);7-13,17-18H,5-6,14-16,19H2,1-4H3,(H,26,27);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);2*1H4
InChIKeyBURSYIUTWMZOAG-UHFFFAOYSA-N
XLogP17.74
TPSA163.61 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.82
LogP ≤ 517.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 157467955) is 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCC(C)C)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CCOc2cccc(OC)c2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(OCCC3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is BURSYIUTWMZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4.C25H34N4O2.C21H30F3N3O.2CH4/c1-3-4-16-33(2)23-26-22-31-32-30(26)25-5-7-27(8-6-25)36-20-21-37-29-11-9-28(10-12-29)35-19-15-24-13-17-34-18-14-24;1-5-6-14-28(2)19-21-18-26-27-25(21)20-10-12-22(13-11-20)29(3)15-16-31-24-9-7-8-23(17-24)30-4;1-6-7-8-27(5)12-17-11-25-26-19(17)16-9-15(4)20(28-13-14(2)3)18(10-16)21(22,23)24;;/h5-12,22,24H,3-4,13-21,23H2,1-2H3,(H,31,32);7-13,17-18H,5-6,14-16,19H2,1-4H3,(H,26,27);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);2*1H4.
What are the key properties of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 1359.82 g/mol, XLogP of 17.74, 36 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylaniline;methane;N-methyl-N-[[5-[3-methyl-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[5-[4-[2-[4-[2-(oxan-4-yl)ethoxy]phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 157467955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).