N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C68H94F9N9O5 — CID 158258039

IUPACN-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC#Cc1cc(OCCC(C)C)c(C(F)(F)F)cc1-c1[nH]ncc1CN(C)CCCC.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(OCC(C)C)cc1OC1CCCC1.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCOC)c1C
InChIInChI=1S/C25H36F3N3O2.C23H30F3N3O.C20H28F3N3O2/c1-5-6-11-31(4)15-18-14-29-30-24(18)20-12-21(25(26,27)28)23(32-16-17(2)3)13-22(20)33-19-9-7-8-10-19;1-6-8-10-29(5)15-18-14-27-28-22(18)19-13-20(23(24,25)26)21(12-17(19)7-2)30-11-9-16(3)4;1-5-6-7-26(3)13-15-12-24-25-19(15)17-10-16(20(21,22)23)11-18(14(17)2)28-9-8-27-4/h12-14,17,19H,5-11,15-16H2,1-4H3,(H,29,30);2,12-14,16H,6,8-11,15H2,1,3-5H3,(H,27,28);10-12H,5-9,13H2,1-4H3,(H,24,25)
InChIKeyGHNHRQUJNPOOJB-UHFFFAOYSA-N
MW1288.54 g/mol
LogP17.08
Rot. Bonds31

About N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 158258039) has the molecular formula C68H94F9N9O5 and a molecular weight of 1288.54 g/mol. Its IUPAC name is N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID158258039
Molecular FormulaC68H94F9N9O5
Molecular Weight1288.54 g/mol
Exact Mass1287.72
IUPAC NameN-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC#Cc1cc(OCCC(C)C)c(C(F)(F)F)cc1-c1[nH]ncc1CN(C)CCCC.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(OCC(C)C)cc1OC1CCCC1.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCOC)c1C
InChIInChI=1S/C25H36F3N3O2.C23H30F3N3O.C20H28F3N3O2/c1-5-6-11-31(4)15-18-14-29-30-24(18)20-12-21(25(26,27)28)23(32-16-17(2)3)13-22(20)33-19-9-7-8-10-19;1-6-8-10-29(5)15-18-14-27-28-22(18)19-13-20(23(24,25)26)21(12-17(19)7-2)30-11-9-16(3)4;1-5-6-7-26(3)13-15-12-24-25-19(15)17-10-16(20(21,22)23)11-18(14(17)2)28-9-8-27-4/h12-14,17,19H,5-11,15-16H2,1-4H3,(H,29,30);2,12-14,16H,6,8-11,15H2,1,3-5H3,(H,27,28);10-12H,5-9,13H2,1-4H3,(H,24,25)
InChIKeyGHNHRQUJNPOOJB-UHFFFAOYSA-N
XLogP17.08
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.54
LogP ≤ 517.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-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 N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 158258039) is N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is C#Cc1cc(OCCC(C)C)c(C(F)(F)F)cc1-c1[nH]ncc1CN(C)CCCC.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(OCC(C)C)cc1OC1CCCC1.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCOC)c1C.
What is the InChIKey of N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is GHNHRQUJNPOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N3O2.C23H30F3N3O.C20H28F3N3O2/c1-5-6-11-31(4)15-18-14-29-30-24(18)20-12-21(25(26,27)28)23(32-16-17(2)3)13-22(20)33-19-9-7-8-10-19;1-6-8-10-29(5)15-18-14-27-28-22(18)19-13-20(23(24,25)26)21(12-17(19)7-2)30-11-9-16(3)4;1-5-6-7-26(3)13-15-12-24-25-19(15)17-10-16(20(21,22)23)11-18(14(17)2)28-9-8-27-4/h12-14,17,19H,5-11,15-16H2,1-4H3,(H,29,30);2,12-14,16H,6,8-11,15H2,1,3-5H3,(H,27,28);10-12H,5-9,13H2,1-4H3,(H,24,25).
What are the key properties of N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1288.54 g/mol, XLogP of 17.08, 31 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-cyclopentyloxy-4-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-ethynyl-4-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 158258039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).