(2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone

C21H17F7N2O3 — CID 27136653

IUPAC(2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone
SMILESCc1ccc(C2=NN(C(=O)[C@@H](O)c3ccccc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C21H17F7N2O3/c1-12-7-9-13(10-8-12)15-11-18(33,19(22,23)20(24,25)21(26,27)28)30(29-15)17(32)16(31)14-5-3-2-4-6-14/h2-10,16,31,33H,11H2,1H3/t16-,18-/m0/s1
InChIKeyOWYSSQBWMTYQNI-WMZOPIPTSA-N
MW478.36 g/mol
LogP4.19
Rot. Bonds5

About (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone

(2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 27136653) has the molecular formula C21H17F7N2O3 and a molecular weight of 478.36 g/mol. Its IUPAC name is (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID27136653
Molecular FormulaC21H17F7N2O3
Molecular Weight478.36 g/mol
Exact Mass478.11
IUPAC Name(2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone
SMILESCc1ccc(C2=NN(C(=O)[C@@H](O)c3ccccc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C21H17F7N2O3/c1-12-7-9-13(10-8-12)15-11-18(33,19(22,23)20(24,25)21(26,27)28)30(29-15)17(32)16(31)14-5-3-2-4-6-14/h2-10,16,31,33H,11H2,1H3/t16-,18-/m0/s1
InChIKeyOWYSSQBWMTYQNI-WMZOPIPTSA-N
XLogP4.19
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(5R)-3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone
CID 42561930
(2R)-2-hydroxy-1-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389859
(2R)-2-hydroxy-1-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389861
(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 1093085
(2R)-1-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone
CID 972941
tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
CID 126339975
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
CID 126008383
2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 45146536
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2916640
(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol
CID 98202734

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone (CID 27136653) is (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone is Cc1ccc(C2=NN(C(=O)[C@@H](O)c3ccccc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1.
What is the InChIKey of (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is OWYSSQBWMTYQNI-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H17F7N2O3/c1-12-7-9-13(10-8-12)15-11-18(33,19(22,23)20(24,25)21(26,27)28)30(29-15)17(32)16(31)14-5-3-2-4-6-14/h2-10,16,31,33H,11H2,1H3/t16-,18-/m0/s1.
What are the key properties of (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone?
(2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 478.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 27136653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).