3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol

C18H20FN3OS — CID 46994968

IUPAC3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol
SMILESOCCCN(Cc1cccs1)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3OS/c19-16-6-4-14(5-7-16)18-15(11-20-21-18)12-22(8-2-9-23)13-17-3-1-10-24-17/h1,3-7,10-11,23H,2,8-9,12-13H2,(H,20,21)
InChIKeyXOHJIUFPBCEAKB-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.66
Rot. Bonds8

About 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol

3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol (PubChem CID 46994968) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol
PubChem CID46994968
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol
SMILESOCCCN(Cc1cccs1)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3OS/c19-16-6-4-14(5-7-16)18-15(11-20-21-18)12-22(8-2-9-23)13-17-3-1-10-24-17/h1,3-7,10-11,23H,2,8-9,12-13H2,(H,20,21)
InChIKeyXOHJIUFPBCEAKB-UHFFFAOYSA-N
XLogP3.66
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol (CID 46994968) is 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol is OCCCN(Cc1cccs1)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol?
The InChIKey is XOHJIUFPBCEAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-16-6-4-14(5-7-16)18-15(11-20-21-18)12-22(8-2-9-23)13-17-3-1-10-24-17/h1,3-7,10-11,23H,2,8-9,12-13H2,(H,20,21).
What are the key properties of 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol?
3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol has a molecular weight of 345.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]propan-1-ol is sourced from PubChem (CID 46994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).