1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one

C19H16F3N3O4 — CID 1050391

IUPAC1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16F3N3O4/c20-19(21,22)16-12-18(27,14-7-9-15(10-8-14)25(28)29)24(23-16)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2/t18-/m1/s1
InChIKeyLEEJRNUMZINBPB-GOSISDBHSA-N
MW407.35 g/mol
LogP3.52
Rot. Bonds5

About 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one

1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 1050391) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
PubChem CID1050391
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16F3N3O4/c20-19(21,22)16-12-18(27,14-7-9-15(10-8-14)25(28)29)24(23-16)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2/t18-/m1/s1
InChIKeyLEEJRNUMZINBPB-GOSISDBHSA-N
XLogP3.52
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 3113599
1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 7374968
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
1-[(5R)-5-hydroxy-5-thiophen-2-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 7437862
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone
CID 1048005
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1368244
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1127177
[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (CID 1050391) is 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is LEEJRNUMZINBPB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c20-19(21,22)16-12-18(27,14-7-9-15(10-8-14)25(28)29)24(23-16)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2/t18-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 407.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 1050391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).