N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine

C86H130ClF6N13O6 — CID 157445654

IUPACN-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1c(C)cnn1-c1ccc(OC(CC)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCC2CCOCC2)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)C2CCOCC2)cc1.COCCCOc1cc(C2=NCC=C2CN(C)CCN)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H32F3N3O2.C21H32N4O.C21H33N3O.C19H25ClF3N3O2.2CH4/c1-4-5-8-29(3)14-19-13-27-28-21(19)18-11-16(2)22(20(12-18)23(24,25)26)31-15-17-6-9-30-10-7-17;1-4-5-12-24(2)16-18-15-22-23-21(18)17-6-8-19(9-7-17)25(3)20-10-13-26-14-11-20;1-6-9-14-23(5)16-21-17(4)15-22-24(21)18-10-12-20(13-11-18)25-19(7-2)8-3;1-26(7-5-24)12-13-4-6-25-18(13)14-10-15(19(21,22)23)17(20)16(11-14)28-9-3-8-27-2;;/h11-13,17H,4-10,14-15H2,1-3H3,(H,27,28);6-9,15,20H,4-5,10-14,16H2,1-3H3,(H,22,23);10-13,15,19H,6-9,14,16H2,1-5H3;4,10-11H,3,5-9,12,24H2,1-2H3;2*1H4
InChIKeyBSEOVZLJNPCMOP-UHFFFAOYSA-N
MW1591.51 g/mol
LogP19.01
Rot. Bonds37

About N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine

N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine (PubChem CID 157445654) has the molecular formula C86H130ClF6N13O6 and a molecular weight of 1591.51 g/mol. Its IUPAC name is N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine
PubChem CID157445654
Molecular FormulaC86H130ClF6N13O6
Molecular Weight1591.51 g/mol
Exact Mass1589.99
IUPAC NameN-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1c(C)cnn1-c1ccc(OC(CC)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCC2CCOCC2)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)C2CCOCC2)cc1.COCCCOc1cc(C2=NCC=C2CN(C)CCN)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H32F3N3O2.C21H32N4O.C21H33N3O.C19H25ClF3N3O2.2CH4/c1-4-5-8-29(3)14-19-13-27-28-21(19)18-11-16(2)22(20(12-18)23(24,25)26)31-15-17-6-9-30-10-7-17;1-4-5-12-24(2)16-18-15-22-23-21(18)17-6-8-19(9-7-17)25(3)20-10-13-26-14-11-20;1-6-9-14-23(5)16-21-17(4)15-22-24(21)18-10-12-20(13-11-18)25-19(7-2)8-3;1-26(7-5-24)12-13-4-6-25-18(13)14-10-15(19(21,22)23)17(20)16(11-14)28-9-3-8-27-2;;/h11-13,17H,4-10,14-15H2,1-3H3,(H,27,28);6-9,15,20H,4-5,10-14,16H2,1-3H3,(H,22,23);10-13,15,19H,6-9,14,16H2,1-5H3;4,10-11H,3,5-9,12,24H2,1-2H3;2*1H4
InChIKeyBSEOVZLJNPCMOP-UHFFFAOYSA-N
XLogP19.01
TPSA185.14 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.51
LogP ≤ 519.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine with MolForge

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Related Compounds

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(cyclobutylmethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[2-fluoro-3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;N-methyl-N-[[5-[2-methyl-3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158125297
N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 161288730
N'-[[5-[4-chloro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-[[5-[3-cyclohexyloxy-5-(1,1-difluoroethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(cyclopropylmethoxy)-3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 161926380
N-[[5-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 161942220

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine (CID 157445654) is N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine is C.C.CCCCN(C)Cc1c(C)cnn1-c1ccc(OC(CC)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1cc(C)c(OCC2CCOCC2)c(C(F)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)C2CCOCC2)cc1.COCCCOc1cc(C2=NCC=C2CN(C)CCN)cc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine?
The InChIKey is BSEOVZLJNPCMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O2.C21H32N4O.C21H33N3O.C19H25ClF3N3O2.2CH4/c1-4-5-8-29(3)14-19-13-27-28-21(19)18-11-16(2)22(20(12-18)23(24,25)26)31-15-17-6-9-30-10-7-17;1-4-5-12-24(2)16-18-15-22-23-21(18)17-6-8-19(9-7-17)25(3)20-10-13-26-14-11-20;1-6-9-14-23(5)16-21-17(4)15-22-24(21)18-10-12-20(13-11-18)25-19(7-2)8-3;1-26(7-5-24)12-13-4-6-25-18(13)14-10-15(19(21,22)23)17(20)16(11-14)28-9-3-8-27-2;;/h11-13,17H,4-10,14-15H2,1-3H3,(H,27,28);6-9,15,20H,4-5,10-14,16H2,1-3H3,(H,22,23);10-13,15,19H,6-9,14,16H2,1-5H3;4,10-11H,3,5-9,12,24H2,1-2H3;2*1H4.
What are the key properties of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine?
N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine has a molecular weight of 1591.51 g/mol, XLogP of 19.01, 37 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;methane;N-methyl-N-[[5-[3-methyl-4-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine;N-methyl-N-[[4-methyl-1-(4-pentan-3-yloxyphenyl)pyrazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 157445654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).