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

C16H19F4N3O3 — CID 130313120

IUPAC3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
SMILESCC(C)(O)CN(Cc1ccc(O)cc1F)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C16H19F4N3O3/c1-15(2,26)8-23(7-9-3-4-10(24)5-11(9)17)14(25)12-6-13(22-21-12)16(18,19)20/h3-6,14,24-26H,7-8H2,1-2H3,(H,21,22)
InChIKeyGROHZQPXJUIERI-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.54
Rot. Bonds6

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

3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol (PubChem CID 130313120) has the molecular formula C16H19F4N3O3 and a molecular weight of 377.34 g/mol. Its IUPAC name is 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
PubChem CID130313120
Molecular FormulaC16H19F4N3O3
Molecular Weight377.34 g/mol
Exact Mass377.14
IUPAC Name3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
SMILESCC(C)(O)CN(Cc1ccc(O)cc1F)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C16H19F4N3O3/c1-15(2,26)8-23(7-9-3-4-10(24)5-11(9)17)14(25)12-6-13(22-21-12)16(18,19)20/h3-6,14,24-26H,7-8H2,1-2H3,(H,21,22)
InChIKeyGROHZQPXJUIERI-UHFFFAOYSA-N
XLogP2.54
TPSA92.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 30723070
N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 73776139
N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 73776144
N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 73776291
N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 73776295
N-[2-(diethylamino)ethyl]-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 73776296
N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120749
N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 118552836
N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 118552840
[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312342
[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313094
[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313125

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
The IUPAC name of 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol (CID 130313120) is 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol.
What is the SMILES notation for 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
The canonical SMILES for 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol is CC(C)(O)CN(Cc1ccc(O)cc1F)C(O)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
The InChIKey is GROHZQPXJUIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N3O3/c1-15(2,26)8-23(7-9-3-4-10(24)5-11(9)17)14(25)12-6-13(22-21-12)16(18,19)20/h3-6,14,24-26H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol has a molecular weight of 377.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol is sourced from PubChem (CID 130313120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).