4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C85H132F5N13O5 — CID 159660087

IUPAC4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCCOC)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCC2CCOC2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(C(C)(C)COCC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CC(C)C)cc1
InChIInChI=1S/C22H31F2N3O2.C21H33N3O.C20H28F3N3O2.C20H32N4.2CH4/c1-4-5-7-27(3)13-18-12-25-26-21(18)17-9-19(22(2,23)24)11-20(10-17)29-15-16-6-8-28-14-16;1-6-8-13-24(5)15-18-14-22-23-20(18)17-9-11-19(12-10-17)21(3,4)16-25-7-2;1-5-6-7-26(3)13-16-12-24-25-18(16)15-10-14(2)19(28-9-8-27-4)17(11-15)20(21,22)23;1-6-7-12-23(4)15-18-13-21-22-20(18)17-8-10-19(11-9-17)24(5)14-16(2)3;;/h9-12,16H,4-8,13-15H2,1-3H3,(H,25,26);9-12,14H,6-8,13,15-16H2,1-5H3,(H,22,23);10-12H,5-9,13H2,1-4H3,(H,24,25);8-11,13,16H,6-7,12,14-15H2,1-5H3,(H,21,22);2*1H4
InChIKeyMSRMWOQZZKEJGM-UHFFFAOYSA-N
MW1511.07 g/mol
LogP19.79
Rot. Bonds39

About 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 159660087) has the molecular formula C85H132F5N13O5 and a molecular weight of 1511.07 g/mol. Its IUPAC name is 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID159660087
Molecular FormulaC85H132F5N13O5
Molecular Weight1511.07 g/mol
Exact Mass1510.04
IUPAC Name4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCCOC)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCC2CCOC2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(C(C)(C)COCC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CC(C)C)cc1
InChIInChI=1S/C22H31F2N3O2.C21H33N3O.C20H28F3N3O2.C20H32N4.2CH4/c1-4-5-7-27(3)13-18-12-25-26-21(18)17-9-19(22(2,23)24)11-20(10-17)29-15-16-6-8-28-14-16;1-6-8-13-24(5)15-18-14-22-23-20(18)17-9-11-19(12-10-17)21(3,4)16-25-7-2;1-5-6-7-26(3)13-16-12-24-25-18(16)15-10-14(2)19(28-9-8-27-4)17(11-15)20(21,22)23;1-6-7-12-23(4)15-18-13-21-22-20(18)17-8-10-19(11-9-17)24(5)14-16(2)3;;/h9-12,16H,4-8,13-15H2,1-3H3,(H,25,26);9-12,14H,6-8,13,15-16H2,1-5H3,(H,22,23);10-12H,5-9,13H2,1-4H3,(H,24,25);8-11,13,16H,6-7,12,14-15H2,1-5H3,(H,21,22);2*1H4
InChIKeyMSRMWOQZZKEJGM-UHFFFAOYSA-N
XLogP19.79
TPSA177.07 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.07
LogP ≤ 519.79
H-Bond Donors ≤ 54
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-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-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-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 159660087) is 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCCOC)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(OCC2CCOC2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(C(C)(C)COCC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CC(C)C)cc1.
What is the InChIKey of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is MSRMWOQZZKEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2.C21H33N3O.C20H28F3N3O2.C20H32N4.2CH4/c1-4-5-7-27(3)13-18-12-25-26-21(18)17-9-19(22(2,23)24)11-20(10-17)29-15-16-6-8-28-14-16;1-6-8-13-24(5)15-18-14-22-23-20(18)17-9-11-19(12-10-17)21(3,4)16-25-7-2;1-5-6-7-26(3)13-16-12-24-25-18(16)15-10-14(2)19(28-9-8-27-4)17(11-15)20(21,22)23;1-6-7-12-23(4)15-18-13-21-22-20(18)17-8-10-19(11-9-17)24(5)14-16(2)3;;/h9-12,16H,4-8,13-15H2,1-3H3,(H,25,26);9-12,14H,6-8,13,15-16H2,1-5H3,(H,22,23);10-12H,5-9,13H2,1-4H3,(H,24,25);8-11,13,16H,6-7,12,14-15H2,1-5H3,(H,21,22);2*1H4.
What are the key properties of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1511.07 g/mol, XLogP of 19.79, 39 rotatable bonds, 4 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-methyl-N-(2-methylpropyl)aniline;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(2-methoxyethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 159660087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).