2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine

C81H109ClF13N13O6 — CID 162015935

IUPAC2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1[nH]ncc1-c1c(F)c(OCCCOC)cc(C(F)(F)F)c1C#N.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCC)cc1F.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCC(C)C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCOC)cc(C(C)(F)F)c1Cl
InChIInChI=1S/C21H26F4N4O2.C21H30F3N3O.C20H28ClF2N3O2.C19H25F4N3O/c1-4-5-7-29(2)13-17-15(12-27-28-17)19-14(11-26)16(21(23,24)25)10-18(20(19)22)31-9-6-8-30-3;1-6-7-8-27(5)12-19-18(11-25-26-19)17-9-16(21(22,23)24)10-20(15(17)4)28-13-14(2)3;1-5-6-7-26(3)13-18-16(12-24-25-18)15-10-14(28-9-8-27-4)11-17(19(15)21)20(2,22)23;1-4-6-7-26(3)12-17-14(11-24-25-17)13-9-15(19(21,22)23)18(10-16(13)20)27-8-5-2/h10,12H,4-9,13H2,1-3H3,(H,27,28);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25);9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyYUCIKKIRSWIWRH-UHFFFAOYSA-N
MW1643.27 g/mol
LogP20.78
Rot. Bonds40

About 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine

2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine (PubChem CID 162015935) has the molecular formula C81H109ClF13N13O6 and a molecular weight of 1643.27 g/mol. Its IUPAC name is 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
PubChem CID162015935
Molecular FormulaC81H109ClF13N13O6
Molecular Weight1643.27 g/mol
Exact Mass1641.81
IUPAC Name2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1[nH]ncc1-c1c(F)c(OCCCOC)cc(C(F)(F)F)c1C#N.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCC)cc1F.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCC(C)C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCOC)cc(C(C)(F)F)c1Cl
InChIInChI=1S/C21H26F4N4O2.C21H30F3N3O.C20H28ClF2N3O2.C19H25F4N3O/c1-4-5-7-29(2)13-17-15(12-27-28-17)19-14(11-26)16(21(23,24)25)10-18(20(19)22)31-9-6-8-30-3;1-6-7-8-27(5)12-19-18(11-25-26-19)17-9-16(21(22,23)24)10-20(15(17)4)28-13-14(2)3;1-5-6-7-26(3)13-18-16(12-24-25-18)15-10-14(28-9-8-27-4)11-17(19(15)21)20(2,22)23;1-4-6-7-26(3)12-17-14(11-24-25-17)13-9-15(19(21,22)23)18(10-16(13)20)27-8-5-2/h10,12H,4-9,13H2,1-3H3,(H,27,28);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25);9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyYUCIKKIRSWIWRH-UHFFFAOYSA-N
XLogP20.78
TPSA206.85 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.27
LogP ≤ 520.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine with MolForge

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Related Compounds

N-[[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
CID 158321152
N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylpropan-1-amine
CID 144721901
N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162125475
N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159938463
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine
CID 159811013
N-[[5-[3-(1-ethoxy-2-methylpropan-2-yl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 160556264
N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 123221983
5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 85472893
N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
CID 122180641
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine (CID 162015935) is 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine is CCCCN(C)Cc1[nH]ncc1-c1c(F)c(OCCCOC)cc(C(F)(F)F)c1C#N.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCC)cc1F.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCC(C)C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(OCCOC)cc(C(C)(F)F)c1Cl.
What is the InChIKey of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?
The InChIKey is YUCIKKIRSWIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O2.C21H30F3N3O.C20H28ClF2N3O2.C19H25F4N3O/c1-4-5-7-29(2)13-17-15(12-27-28-17)19-14(11-26)16(21(23,24)25)10-18(20(19)22)31-9-6-8-30-3;1-6-7-8-27(5)12-19-18(11-25-26-19)17-9-16(21(22,23)24)10-20(15(17)4)28-13-14(2)3;1-5-6-7-26(3)13-18-16(12-24-25-18)15-10-14(28-9-8-27-4)11-17(19(15)21)20(2,22)23;1-4-6-7-26(3)12-17-14(11-24-25-17)13-9-15(19(21,22)23)18(10-16(13)20)27-8-5-2/h10,12H,4-9,13H2,1-3H3,(H,27,28);9-11,14H,6-8,12-13H2,1-5H3,(H,25,26);10-12H,5-9,13H2,1-4H3,(H,24,25);9-11H,4-8,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine?
2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine has a molecular weight of 1643.27 g/mol, XLogP of 20.78, 40 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 162015935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).