(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

C18H19F7N2O3 — CID 42561930

IUPAC(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
SMILESCC(C)(C)C1=NN(C(=O)[C@H](O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H19F7N2O3/c1-14(2,3)11-9-15(30,16(19,20)17(21,22)18(23,24)25)27(26-11)13(29)12(28)10-7-5-4-6-8-10/h4-8,12,28,30H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyBTVWJUMBRVINOZ-IUODEOHRSA-N
MW444.35 g/mol
LogP3.88
Rot. Bonds4

About (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

(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 (PubChem CID 42561930) has the molecular formula C18H19F7N2O3 and a molecular weight of 444.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42561930
Molecular FormulaC18H19F7N2O3
Molecular Weight444.35 g/mol
Exact Mass444.13
IUPAC Name(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
SMILESCC(C)(C)C1=NN(C(=O)[C@H](O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H19F7N2O3/c1-14(2,3)11-9-15(30,16(19,20)17(21,22)18(23,24)25)27(26-11)13(29)12(28)10-7-5-4-6-8-10/h4-8,12,28,30H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyBTVWJUMBRVINOZ-IUODEOHRSA-N
XLogP3.88
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 53.88
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

(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
(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
(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
1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 7230033
(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone
CID 27136793
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831754
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 3147342
[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
CID 126008383
(2R)-2-hydroxy-1-[(3R)-3-hydroxy-5-propyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 2213303

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C1=NN(C(=O)[C@H](O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of (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?
The InChIKey is BTVWJUMBRVINOZ-IUODEOHRSA-N. The full InChI is InChI=1S/C18H19F7N2O3/c1-14(2,3)11-9-15(30,16(19,20)17(21,22)18(23,24)25)27(26-11)13(29)12(28)10-7-5-4-6-8-10/h4-8,12,28,30H,9H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).