[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

C69H98FN9O6 — CID 157463158

IUPAC[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)cc(C(C)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2cccc(CO)c2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O3.C23H29N3O.C20H30FN3O2.2CH4/c1-3-4-12-27(2)17-21-16-25-26-24(21)20-8-10-22(11-9-20)29-13-14-30-23-7-5-6-19(15-23)18-28;1-3-4-15-26(2)18-21-17-24-25-23(21)20-10-12-22(13-11-20)27-16-14-19-8-6-5-7-9-19;1-5-6-7-24(3)14-18-13-22-23-20(18)17-10-16(15(2)21)11-19(12-17)26-9-8-25-4;;/h5-11,15-16,28H,3-4,12-14,17-18H2,1-2H3,(H,25,26);5-13,17H,3-4,14-16,18H2,1-2H3,(H,24,25);10-13,15H,5-9,14H2,1-4H3,(H,22,23);2*1H4
InChIKeyBUDXCCUQYKOVKX-UHFFFAOYSA-N
MW1168.60 g/mol
LogP14.83
Rot. Bonds33

About [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 157463158) has the molecular formula C69H98FN9O6 and a molecular weight of 1168.60 g/mol. Its IUPAC name is [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID157463158
Molecular FormulaC69H98FN9O6
Molecular Weight1168.60 g/mol
Exact Mass1167.76
IUPAC Name[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)cc(C(C)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2cccc(CO)c2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O3.C23H29N3O.C20H30FN3O2.2CH4/c1-3-4-12-27(2)17-21-16-25-26-24(21)20-8-10-22(11-9-20)29-13-14-30-23-7-5-6-19(15-23)18-28;1-3-4-15-26(2)18-21-17-24-25-23(21)20-10-12-22(13-11-20)27-16-14-19-8-6-5-7-9-19;1-5-6-7-24(3)14-18-13-22-23-20(18)17-10-16(15(2)21)11-19(12-17)26-9-8-25-4;;/h5-11,15-16,28H,3-4,12-14,17-18H2,1-2H3,(H,25,26);5-13,17H,3-4,14-16,18H2,1-2H3,(H,24,25);10-13,15H,5-9,14H2,1-4H3,(H,22,23);2*1H4
InChIKeyBUDXCCUQYKOVKX-UHFFFAOYSA-N
XLogP14.83
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.60
LogP ≤ 514.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine with MolForge

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Related Compounds

N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
N-[[5-[3-(1-ethoxy-2-methylpropan-2-yl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 160556264
3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide
CID 147560072
N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55846230
5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
N-[[5-(3-methoxypropoxy)-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(3-methylbutoxy)-2H-indazol-3-yl]methyl]butan-1-amine;N-methyl-N-[(5-phenoxy-2H-indazol-3-yl)methyl]butan-1-amine;N-methyl-N-[[5-(2-phenylethoxy)-2H-indazol-3-yl]methyl]butan-1-amine;N-methyl-N-[[5-(1-phenylpropan-2-yloxy)-2H-indazol-3-yl]methyl]butan-1-amine
CID 157258007
N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159938463
N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86271990
N-[[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
CID 158321152

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 157463158) is [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)cc(C(C)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2cccc(CO)c2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is BUDXCCUQYKOVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C23H29N3O.C20H30FN3O2.2CH4/c1-3-4-12-27(2)17-21-16-25-26-24(21)20-8-10-22(11-9-20)29-13-14-30-23-7-5-6-19(15-23)18-28;1-3-4-15-26(2)18-21-17-24-25-23(21)20-10-12-22(13-11-20)27-16-14-19-8-6-5-7-9-19;1-5-6-7-24(3)14-18-13-22-23-20(18)17-10-16(15(2)21)11-19(12-17)26-9-8-25-4;;/h5-11,15-16,28H,3-4,12-14,17-18H2,1-2H3,(H,25,26);5-13,17H,3-4,14-16,18H2,1-2H3,(H,24,25);10-13,15H,5-9,14H2,1-4H3,(H,22,23);2*1H4.
What are the key properties of [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 1168.60 g/mol, XLogP of 14.83, 33 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 157463158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).