3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine

C86H115F5N15O5+ — CID 158376717

IUPAC3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine
SMILESCCCN(C)CC1C=N[N+](CC2COC2)=C1c1ccc(F)cc1.CCCN(C)Cc1cn(C2COC2)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC(O)CO)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC2COC2)nc1-c1ccc(F)cc1.CCCN(Cc1cn[nH]c1-c1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H25FN3O.C18H24FN3O.C17H24FN3O2.C17H22FN3O.C16H20FN3/c1-3-8-21(2)11-16-9-20-22(10-14-12-23-13-14)18(16)15-4-6-17(19)7-5-15;1-3-8-21(2)10-16-11-22(9-14-12-23-13-14)20-18(16)15-4-6-17(19)7-5-15;1-3-8-20(2)9-14-10-21(11-16(23)12-22)19-17(14)13-4-6-15(18)7-5-13;1-3-8-20(2)9-14-10-21(16-11-22-12-16)19-17(14)13-4-6-15(18)7-5-13;1-2-9-20(15-7-8-15)11-13-10-18-19-16(13)12-3-5-14(17)6-4-12/h4-7,9,14,16H,3,8,10-13H2,1-2H3;4-7,11,14H,3,8-10,12-13H2,1-2H3;4-7,10,16,22-23H,3,8-9,11-12H2,1-2H3;4-7,10,16H,3,8-9,11-12H2,1-2H3;3-6,10,15H,2,7-9,11H2,1H3,(H,18,19)/q+1;;;;
InChIKeyAIXQSJUDPCLSFD-UHFFFAOYSA-N
MW1533.96 g/mol
LogP13.99
Rot. Bonds34

About 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine

3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine (PubChem CID 158376717) has the molecular formula C86H115F5N15O5+ and a molecular weight of 1533.96 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine
PubChem CID158376717
Molecular FormulaC86H115F5N15O5+
Molecular Weight1533.96 g/mol
Exact Mass1532.91
IUPAC Name3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine
SMILESCCCN(C)CC1C=N[N+](CC2COC2)=C1c1ccc(F)cc1.CCCN(C)Cc1cn(C2COC2)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC(O)CO)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC2COC2)nc1-c1ccc(F)cc1.CCCN(Cc1cn[nH]c1-c1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H25FN3O.C18H24FN3O.C17H24FN3O2.C17H22FN3O.C16H20FN3/c1-3-8-21(2)11-16-9-20-22(10-14-12-23-13-14)18(16)15-4-6-17(19)7-5-15;1-3-8-21(2)10-16-11-22(9-14-12-23-13-14)20-18(16)15-4-6-17(19)7-5-15;1-3-8-20(2)9-14-10-21(11-16(23)12-22)19-17(14)13-4-6-15(18)7-5-13;1-3-8-20(2)9-14-10-21(16-11-22-12-16)19-17(14)13-4-6-15(18)7-5-13;1-2-9-20(15-7-8-15)11-13-10-18-19-16(13)12-3-5-14(17)6-4-12/h4-7,9,14,16H,3,8,10-13H2,1-2H3;4-7,11,14H,3,8-10,12-13H2,1-2H3;4-7,10,16,22-23H,3,8-9,11-12H2,1-2H3;4-7,10,16H,3,8-9,11-12H2,1-2H3;3-6,10,15H,2,7-9,11H2,1H3,(H,18,19)/q+1;;;;
InChIKeyAIXQSJUDPCLSFD-UHFFFAOYSA-N
XLogP13.99
TPSA181.86 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms111
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.96
LogP ≤ 513.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine?
The IUPAC name of 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine (CID 158376717) is 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine?
The canonical SMILES for 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine is CCCN(C)CC1C=N[N+](CC2COC2)=C1c1ccc(F)cc1.CCCN(C)Cc1cn(C2COC2)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC(O)CO)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC2COC2)nc1-c1ccc(F)cc1.CCCN(Cc1cn[nH]c1-c1ccc(F)cc1)C1CC1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine?
The InChIKey is AIXQSJUDPCLSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN3O.C18H24FN3O.C17H24FN3O2.C17H22FN3O.C16H20FN3/c1-3-8-21(2)11-16-9-20-22(10-14-12-23-13-14)18(16)15-4-6-17(19)7-5-15;1-3-8-21(2)10-16-11-22(9-14-12-23-13-14)20-18(16)15-4-6-17(19)7-5-15;1-3-8-20(2)9-14-10-21(11-16(23)12-22)19-17(14)13-4-6-15(18)7-5-13;1-3-8-20(2)9-14-10-21(16-11-22-12-16)19-17(14)13-4-6-15(18)7-5-13;1-2-9-20(15-7-8-15)11-13-10-18-19-16(13)12-3-5-14(17)6-4-12/h4-7,9,14,16H,3,8,10-13H2,1-2H3;4-7,11,14H,3,8-10,12-13H2,1-2H3;4-7,10,16,22-23H,3,8-9,11-12H2,1-2H3;4-7,10,16H,3,8-9,11-12H2,1-2H3;3-6,10,15H,2,7-9,11H2,1H3,(H,18,19)/q+1;;;;.
What are the key properties of 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine?
3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine has a molecular weight of 1533.96 g/mol, XLogP of 13.99, 34 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine is sourced from PubChem (CID 158376717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).