2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C69H100F5N9O6 — CID 160804431

IUPAC2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C(=O)C(C)C)cc(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H31N3O3.C23H35F2N3O2.C20H26F3N3O.2CH4/c1-4-5-14-27(2)18-20-17-25-26-24(20)19-6-8-22(9-7-19)29-15-16-30-23-12-10-21(28-3)11-13-23;1-6-7-8-28(5)14-18-13-26-27-22(18)17-10-19(23(4,24)25)12-20(11-17)30-21(15-29)9-16(2)3;1-5-6-7-26(4)12-16-11-24-25-18(16)14-8-15(19(27)13(2)3)10-17(9-14)20(21,22)23;;/h6-13,17H,4-5,14-16,18H2,1-3H3,(H,25,26);10-13,16,21,29H,6-9,14-15H2,1-5H3,(H,26,27);8-11,13H,5-7,12H2,1-4H3,(H,24,25);2*1H4
InChIKeySDMRHMLRMVVXCA-UHFFFAOYSA-N
MW1246.61 g/mol
LogP16.42
Rot. Bonds32

About 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 160804431) has the molecular formula C69H100F5N9O6 and a molecular weight of 1246.61 g/mol. Its IUPAC name is 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID160804431
Molecular FormulaC69H100F5N9O6
Molecular Weight1246.61 g/mol
Exact Mass1245.77
IUPAC Name2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C(=O)C(C)C)cc(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H31N3O3.C23H35F2N3O2.C20H26F3N3O.2CH4/c1-4-5-14-27(2)18-20-17-25-26-24(20)19-6-8-22(9-7-19)29-15-16-30-23-12-10-21(28-3)11-13-23;1-6-7-8-28(5)14-18-13-26-27-22(18)17-10-19(23(4,24)25)12-20(11-17)30-21(15-29)9-16(2)3;1-5-6-7-26(4)12-16-11-24-25-18(16)14-8-15(19(27)13(2)3)10-17(9-14)20(21,22)23;;/h6-13,17H,4-5,14-16,18H2,1-3H3,(H,25,26);10-13,16,21,29H,6-9,14-15H2,1-5H3,(H,26,27);8-11,13H,5-7,12H2,1-4H3,(H,24,25);2*1H4
InChIKeySDMRHMLRMVVXCA-UHFFFAOYSA-N
XLogP16.42
TPSA169.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.61
LogP ≤ 516.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 160804431) is 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C(=O)C(C)C)cc(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is SDMRHMLRMVVXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C23H35F2N3O2.C20H26F3N3O.2CH4/c1-4-5-14-27(2)18-20-17-25-26-24(20)19-6-8-22(9-7-19)29-15-16-30-23-12-10-21(28-3)11-13-23;1-6-7-8-28(5)14-18-13-26-27-22(18)17-10-19(23(4,24)25)12-20(11-17)30-21(15-29)9-16(2)3;1-5-6-7-26(4)12-16-11-24-25-18(16)14-8-15(19(27)13(2)3)10-17(9-14)20(21,22)23;;/h6-13,17H,4-5,14-16,18H2,1-3H3,(H,25,26);10-13,16,21,29H,6-9,14-15H2,1-5H3,(H,26,27);8-11,13H,5-7,12H2,1-4H3,(H,24,25);2*1H4.
What are the key properties of 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1246.61 g/mol, XLogP of 16.42, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(1,1-difluoroethyl)phenoxy]-4-methylpentan-1-ol;1-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl]-2-methylpropan-1-one;methane;N-[[5-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 160804431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).