N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

C84H111F13N12O4 — CID 161461915

IUPACN-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OC(C)C)c(C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCCC)c1F.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(CC(C)C)cc1OC.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Oc2ccccc2)c1C
InChIInChI=1S/C23H26F3N3O.2C21H30F3N3O.C19H25F4N3O/c1-4-5-11-29(3)15-17-14-27-28-22(17)20-12-18(23(24,25)26)13-21(16(20)2)30-19-9-7-6-8-10-19;1-7-8-9-27(6)12-19-17(11-25-26-19)16-10-18(21(22,23)24)20(28-13(2)3)15(5)14(16)4;1-6-7-8-27(4)13-16-12-25-26-20(16)17-11-18(21(22,23)24)15(9-14(2)3)10-19(17)28-5;1-4-6-7-26(3)12-16-15(11-24-25-16)14-9-13(19(21,22)23)10-17(18(14)20)27-8-5-2/h6-10,12-14H,4-5,11,15H2,1-3H3,(H,27,28);10-11,13H,7-9,12H2,1-6H3,(H,25,26);10-12,14H,6-9,13H2,1-5H3,(H,25,26);9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyWBXSTWXFPKFPJS-UHFFFAOYSA-N
MW1599.87 g/mol
LogP22.95
Rot. Bonds34

About N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 161461915) has the molecular formula C84H111F13N12O4 and a molecular weight of 1599.87 g/mol. Its IUPAC name is N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID161461915
Molecular FormulaC84H111F13N12O4
Molecular Weight1599.87 g/mol
Exact Mass1598.86
IUPAC NameN-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OC(C)C)c(C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCCC)c1F.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(CC(C)C)cc1OC.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Oc2ccccc2)c1C
InChIInChI=1S/C23H26F3N3O.2C21H30F3N3O.C19H25F4N3O/c1-4-5-11-29(3)15-17-14-27-28-22(17)20-12-18(23(24,25)26)13-21(16(20)2)30-19-9-7-6-8-10-19;1-7-8-9-27(6)12-19-17(11-25-26-19)16-10-18(21(22,23)24)20(28-13(2)3)15(5)14(16)4;1-6-7-8-27(4)13-16-12-25-26-20(16)17-11-18(21(22,23)24)15(9-14(2)3)10-19(17)28-5;1-4-6-7-26(3)12-16-15(11-24-25-16)14-9-13(19(21,22)23)10-17(18(14)20)27-8-5-2/h6-10,12-14H,4-5,11,15H2,1-3H3,(H,27,28);10-11,13H,7-9,12H2,1-6H3,(H,25,26);10-12,14H,6-9,13H2,1-5H3,(H,25,26);9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyWBXSTWXFPKFPJS-UHFFFAOYSA-N
XLogP22.95
TPSA164.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms113
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.87
LogP ≤ 522.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 161461915) is N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OC(C)C)c(C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCCC)c1F.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(CC(C)C)cc1OC.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Oc2ccccc2)c1C.
What is the InChIKey of N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is WBXSTWXFPKFPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O.2C21H30F3N3O.C19H25F4N3O/c1-4-5-11-29(3)15-17-14-27-28-22(17)20-12-18(23(24,25)26)13-21(16(20)2)30-19-9-7-6-8-10-19;1-7-8-9-27(6)12-19-17(11-25-26-19)16-10-18(21(22,23)24)20(28-13(2)3)15(5)14(16)4;1-6-7-8-27(4)13-16-12-25-26-20(16)17-11-18(21(22,23)24)15(9-14(2)3)10-19(17)28-5;1-4-6-7-26(3)12-16-15(11-24-25-16)14-9-13(19(21,22)23)10-17(18(14)20)27-8-5-2/h6-10,12-14H,4-5,11,15H2,1-3H3,(H,27,28);10-11,13H,7-9,12H2,1-6H3,(H,25,26);10-12,14H,6-9,13H2,1-5H3,(H,25,26);9-11H,4-8,12H2,1-3H3,(H,24,25).
What are the key properties of N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 1599.87 g/mol, XLogP of 22.95, 34 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 161461915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).