N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile

C82H92FN13O4 — CID 158255409

IUPACN-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile
SMILESCCCCN(C)Cc1[nH]ncc1-c1ccc(Oc2ccccc2)cc1.CCCN(C)Cc1[nH]ncc1-c1ccc(Oc2ccccc2)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(Oc2cccc(F)c2)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)c(C#N)c1
InChIInChI=1S/C21H22N4O.C21H25N3O.C20H22FN3O.C20H23N3O/c1-3-11-25(2)15-18-14-23-24-21(18)16-9-10-20(17(12-16)13-22)26-19-7-5-4-6-8-19;1-3-4-14-24(2)16-21-20(15-22-23-21)17-10-12-19(13-11-17)25-18-8-6-5-7-9-18;1-3-11-24(2)14-16-13-22-23-20(16)15-7-9-18(10-8-15)25-19-6-4-5-17(21)12-19;1-3-13-23(2)15-20-19(14-21-22-20)16-9-11-18(12-10-16)24-17-7-5-4-6-8-17/h4-10,12,14H,3,11,15H2,1-2H3,(H,23,24);5-13,15H,3-4,14,16H2,1-2H3,(H,22,23);4-10,12-13H,3,11,14H2,1-2H3,(H,22,23);4-12,14H,3,13,15H2,1-2H3,(H,21,22)
InChIKeyGHFLHGHMZDGCSZ-UHFFFAOYSA-N
MW1342.72 g/mol
LogP19.24
Rot. Bonds29

About N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile

N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile (PubChem CID 158255409) has the molecular formula C82H92FN13O4 and a molecular weight of 1342.72 g/mol. Its IUPAC name is N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile.

Molecular Properties

Compound NameN-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile
PubChem CID158255409
Molecular FormulaC82H92FN13O4
Molecular Weight1342.72 g/mol
Exact Mass1341.74
IUPAC NameN-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile
SMILESCCCCN(C)Cc1[nH]ncc1-c1ccc(Oc2ccccc2)cc1.CCCN(C)Cc1[nH]ncc1-c1ccc(Oc2ccccc2)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(Oc2cccc(F)c2)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)c(C#N)c1
InChIInChI=1S/C21H22N4O.C21H25N3O.C20H22FN3O.C20H23N3O/c1-3-11-25(2)15-18-14-23-24-21(18)16-9-10-20(17(12-16)13-22)26-19-7-5-4-6-8-19;1-3-4-14-24(2)16-21-20(15-22-23-21)17-10-12-19(13-11-17)25-18-8-6-5-7-9-18;1-3-11-24(2)14-16-13-22-23-20(16)15-7-9-18(10-8-15)25-19-6-4-5-17(21)12-19;1-3-13-23(2)15-20-19(14-21-22-20)16-9-11-18(12-10-16)24-17-7-5-4-6-8-17/h4-10,12,14H,3,11,15H2,1-2H3,(H,23,24);5-13,15H,3-4,14,16H2,1-2H3,(H,22,23);4-10,12-13H,3,11,14H2,1-2H3,(H,22,23);4-12,14H,3,13,15H2,1-2H3,(H,21,22)
InChIKeyGHFLHGHMZDGCSZ-UHFFFAOYSA-N
XLogP19.24
TPSA188.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.72
LogP ≤ 519.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile?
The IUPAC name of N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile (CID 158255409) is N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile.
What is the SMILES notation for N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile?
The canonical SMILES for N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile is CCCCN(C)Cc1[nH]ncc1-c1ccc(Oc2ccccc2)cc1.CCCN(C)Cc1[nH]ncc1-c1ccc(Oc2ccccc2)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(Oc2cccc(F)c2)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)c(C#N)c1.
What is the InChIKey of N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile?
The InChIKey is GHFLHGHMZDGCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C21H25N3O.C20H22FN3O.C20H23N3O/c1-3-11-25(2)15-18-14-23-24-21(18)16-9-10-20(17(12-16)13-22)26-19-7-5-4-6-8-19;1-3-4-14-24(2)16-21-20(15-22-23-21)17-10-12-19(13-11-17)25-18-8-6-5-7-9-18;1-3-11-24(2)14-16-13-22-23-20(16)15-7-9-18(10-8-15)25-19-6-4-5-17(21)12-19;1-3-13-23(2)15-20-19(14-21-22-20)16-9-11-18(12-10-16)24-17-7-5-4-6-8-17/h4-10,12,14H,3,11,15H2,1-2H3,(H,23,24);5-13,15H,3-4,14,16H2,1-2H3,(H,22,23);4-10,12-13H,3,11,14H2,1-2H3,(H,22,23);4-12,14H,3,13,15H2,1-2H3,(H,21,22).
What are the key properties of N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile?
N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile has a molecular weight of 1342.72 g/mol, XLogP of 19.24, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine;5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-2-phenoxybenzonitrile is sourced from PubChem (CID 158255409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).