3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol

C15H17F4N3O3 — CID 130313311

IUPAC3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol
SMILESCOCCN(Cc1ccc(O)cc1F)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C15H17F4N3O3/c1-25-5-4-22(8-9-2-3-10(23)6-11(9)16)14(24)12-7-13(21-20-12)15(17,18)19/h2-3,6-7,14,23-24H,4-5,8H2,1H3,(H,20,21)
InChIKeyJLWWHAWOKDOKOF-UHFFFAOYSA-N
MW363.31 g/mol
LogP2.41
Rot. Bonds7

About 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol

3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol (PubChem CID 130313311) has the molecular formula C15H17F4N3O3 and a molecular weight of 363.31 g/mol. Its IUPAC name is 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol
PubChem CID130313311
Molecular FormulaC15H17F4N3O3
Molecular Weight363.31 g/mol
Exact Mass363.12
IUPAC Name3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol
SMILESCOCCN(Cc1ccc(O)cc1F)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C15H17F4N3O3/c1-25-5-4-22(8-9-2-3-10(23)6-11(9)16)14(24)12-7-13(21-20-12)15(17,18)19/h2-3,6-7,14,23-24H,4-5,8H2,1H3,(H,20,21)
InChIKeyJLWWHAWOKDOKOF-UHFFFAOYSA-N
XLogP2.41
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol?
The IUPAC name of 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol (CID 130313311) is 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol.
What is the SMILES notation for 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol?
The canonical SMILES for 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol is COCCN(Cc1ccc(O)cc1F)C(O)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol?
The InChIKey is JLWWHAWOKDOKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O3/c1-25-5-4-22(8-9-2-3-10(23)6-11(9)16)14(24)12-7-13(21-20-12)15(17,18)19/h2-3,6-7,14,23-24H,4-5,8H2,1H3,(H,20,21).
What are the key properties of 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol?
3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol has a molecular weight of 363.31 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol is sourced from PubChem (CID 130313311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).