4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)

C42H42F2N6O4Y2-2 — CID 160894589

IUPAC4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(O)cc2F)n(-c2c[c-]ccc2)n1.CC(C)(C)c1cc(OC#N)n(-c2c[c-]ccc2)n1.Nc1ccc(O)cc1F.[Y].[Y]
InChIInChI=1S/C22H22FN2O2.C14H14N3O.C6H6FNO.2Y/c1-22(2,3)21-13-17(25(24-21)16-7-5-4-6-8-16)12-19(27)11-15-9-10-18(26)14-20(15)23;1-14(2,3)12-9-13(18-10-15)17(16-12)11-7-5-4-6-8-11;7-5-3-4(9)1-2-6(5)8;;/h4-5,7-10,13-14,26H,11-12H2,1-3H3;4-5,7-9H,1-3H3;1-3,9H,8H2;;/q2*-1;;;
InChIKeyLRFBCBAJYCDGPM-UHFFFAOYSA-N
MW910.64 g/mol
LogP8.11
Rot. Bonds7

About 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)

4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium) (PubChem CID 160894589) has the molecular formula C42H42F2N6O4Y2-2 and a molecular weight of 910.64 g/mol. Its IUPAC name is 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium).

Molecular Properties

Compound Name4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)
PubChem CID160894589
Molecular FormulaC42H42F2N6O4Y2-2
Molecular Weight910.64 g/mol
Exact Mass910.14
IUPAC Name4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(O)cc2F)n(-c2c[c-]ccc2)n1.CC(C)(C)c1cc(OC#N)n(-c2c[c-]ccc2)n1.Nc1ccc(O)cc1F.[Y].[Y]
InChIInChI=1S/C22H22FN2O2.C14H14N3O.C6H6FNO.2Y/c1-22(2,3)21-13-17(25(24-21)16-7-5-4-6-8-16)12-19(27)11-15-9-10-18(26)14-20(15)23;1-14(2,3)12-9-13(18-10-15)17(16-12)11-7-5-4-6-8-11;7-5-3-4(9)1-2-6(5)8;;/h4-5,7-10,13-14,26H,11-12H2,1-3H3;4-5,7-9H,1-3H3;1-3,9H,8H2;;/q2*-1;;;
InChIKeyLRFBCBAJYCDGPM-UHFFFAOYSA-N
XLogP8.11
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.64
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one
CID 149031508
7-[4-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane
CID 157078340
7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one
CID 147015106
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
1-(2,4-difluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 58272812
4-[8-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]quinolin-5-yl]oxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
CID 58171671
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 164621110
1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
CID 89036752
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
1-bromo-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131093105
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)?
The IUPAC name of 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium) (CID 160894589) is 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium).
What is the SMILES notation for 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)?
The canonical SMILES for 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium) is CC(C)(C)c1cc(CC(=O)Cc2ccc(O)cc2F)n(-c2c[c-]ccc2)n1.CC(C)(C)c1cc(OC#N)n(-c2c[c-]ccc2)n1.Nc1ccc(O)cc1F.[Y].[Y].
What is the InChIKey of 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)?
The InChIKey is LRFBCBAJYCDGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN2O2.C14H14N3O.C6H6FNO.2Y/c1-22(2,3)21-13-17(25(24-21)16-7-5-4-6-8-16)12-19(27)11-15-9-10-18(26)14-20(15)23;1-14(2,3)12-9-13(18-10-15)17(16-12)11-7-5-4-6-8-11;7-5-3-4(9)1-2-6(5)8;;/h4-5,7-10,13-14,26H,11-12H2,1-3H3;4-5,7-9H,1-3H3;1-3,9H,8H2;;/q2*-1;;;.
What are the key properties of 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium)?
4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium) has a molecular weight of 910.64 g/mol, XLogP of 8.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorophenol;(3-tert-butyl-1-phenylpyrazol-5-yl) cyanate;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one;bis(yttrium) is sourced from PubChem (CID 160894589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).