(1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol

C17H24FN3O2 — CID 95149147

IUPAC(1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol
SMILESCOc1c(CNC[C@@H](O)c2cccc(F)c2)c(C(C)C)nn1C
InChIInChI=1S/C17H24FN3O2/c1-11(2)16-14(17(23-4)21(3)20-16)9-19-10-15(22)12-6-5-7-13(18)8-12/h5-8,11,15,19,22H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyFEMHZLWHRDIWFV-OAHLLOKOSA-N
MW321.40 g/mol
LogP2.51
Rot. Bonds7

About (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol

(1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol (PubChem CID 95149147) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol
PubChem CID95149147
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol
SMILESCOc1c(CNC[C@@H](O)c2cccc(F)c2)c(C(C)C)nn1C
InChIInChI=1S/C17H24FN3O2/c1-11(2)16-14(17(23-4)21(3)20-16)9-19-10-15(22)12-6-5-7-13(18)8-12/h5-8,11,15,19,22H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyFEMHZLWHRDIWFV-OAHLLOKOSA-N
XLogP2.51
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol?
The IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol (CID 95149147) is (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol is COc1c(CNC[C@@H](O)c2cccc(F)c2)c(C(C)C)nn1C.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol?
The InChIKey is FEMHZLWHRDIWFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-11(2)16-14(17(23-4)21(3)20-16)9-19-10-15(22)12-6-5-7-13(18)8-12/h5-8,11,15,19,22H,9-10H2,1-4H3/t15-/m1/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol?
(1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol has a molecular weight of 321.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol is sourced from PubChem (CID 95149147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).