2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol

C16H16FN3OS — CID 111440364

IUPAC2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol
SMILESOC(CNCc1cnn(-c2ccc(F)cc2)c1)c1ccsc1
InChIInChI=1S/C16H16FN3OS/c17-14-1-3-15(4-2-14)20-10-12(8-19-20)7-18-9-16(21)13-5-6-22-11-13/h1-6,8,10-11,16,18,21H,7,9H2
InChIKeyDWTDARHBDKLXFE-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.90
Rot. Bonds6

About 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol

2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol (PubChem CID 111440364) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol
PubChem CID111440364
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol
SMILESOC(CNCc1cnn(-c2ccc(F)cc2)c1)c1ccsc1
InChIInChI=1S/C16H16FN3OS/c17-14-1-3-15(4-2-14)20-10-12(8-19-20)7-18-9-16(21)13-5-6-22-11-13/h1-6,8,10-11,16,18,21H,7,9H2
InChIKeyDWTDARHBDKLXFE-UHFFFAOYSA-N
XLogP2.90
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methanol
CID 740214
(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(2-thienyl)methanol
CID 16190164
3-[{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]propane-1,2-diol
CID 16190402
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol
CID 16189223
2-[[3-(1H-pyrazol-1-yl)benzyl](2-thienylmethyl)amino]butan-1-ol
CID 46985211
2-[Benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol
CID 75425683
1-Morpholin-4-yl-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 16258988
2-[[1-(4-Fluorophenyl)pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
CID 16677817
(1R)-1-(4-fluorophenyl)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]ethanol
CID 97832308
2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol
CID 15604813
2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-2-ylethanol
CID 15604814
2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-(3-methylthiophen-2-yl)ethanol
CID 15605168

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol?
The IUPAC name of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol (CID 111440364) is 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol?
The canonical SMILES for 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol is OC(CNCc1cnn(-c2ccc(F)cc2)c1)c1ccsc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol?
The InChIKey is DWTDARHBDKLXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c17-14-1-3-15(4-2-14)20-10-12(8-19-20)7-18-9-16(21)13-5-6-22-11-13/h1-6,8,10-11,16,18,21H,7,9H2.
What are the key properties of 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol?
2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol has a molecular weight of 317.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-1-thiophen-3-ylethanol is sourced from PubChem (CID 111440364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).