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

C17H18FN3OS — CID 166333608

IUPAC2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol
SMILESOCC(CNCc1cn[nH]c1-c1ccsc1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c18-16-3-1-12(2-4-16)15(10-22)8-19-7-14-9-20-21-17(14)13-5-6-23-11-13/h1-6,9,11,15,19,22H,7-8,10H2,(H,20,21)
InChIKeyUSLNYTHKYJIAHR-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.14
Rot. Bonds7

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

2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol (PubChem CID 166333608) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol
PubChem CID166333608
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol
SMILESOCC(CNCc1cn[nH]c1-c1ccsc1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c18-16-3-1-12(2-4-16)15(10-22)8-19-7-14-9-20-21-17(14)13-5-6-23-11-13/h1-6,9,11,15,19,22H,7-8,10H2,(H,20,21)
InChIKeyUSLNYTHKYJIAHR-UHFFFAOYSA-N
XLogP3.14
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol?
The IUPAC name of 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol (CID 166333608) is 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol is OCC(CNCc1cn[nH]c1-c1ccsc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol?
The InChIKey is USLNYTHKYJIAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c18-16-3-1-12(2-4-16)15(10-22)8-19-7-14-9-20-21-17(14)13-5-6-23-11-13/h1-6,9,11,15,19,22H,7-8,10H2,(H,20,21).
What are the key properties of 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol?
2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol has a molecular weight of 331.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol is sourced from PubChem (CID 166333608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).