2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone

C18H14F3N3O4 — CID 1048005

IUPAC2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone
SMILESO=C(CN1N=C(C(F)(F)F)C[C@]1(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)16-10-17(26,13-6-8-14(9-7-13)24(27)28)23(22-16)11-15(25)12-4-2-1-3-5-12/h1-9,26H,10-11H2/t17-/m0/s1
InChIKeyYDRINQAECFDOGY-KRWDZBQOSA-N
MW393.32 g/mol
LogP3.25
Rot. Bonds5

About 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone

2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone (PubChem CID 1048005) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone
PubChem CID1048005
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone
SMILESO=C(CN1N=C(C(F)(F)F)C[C@]1(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)16-10-17(26,13-6-8-14(9-7-13)24(27)28)23(22-16)11-15(25)12-4-2-1-3-5-12/h1-9,26H,10-11H2/t17-/m0/s1
InChIKeyYDRINQAECFDOGY-KRWDZBQOSA-N
XLogP3.25
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
[(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
[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 1042037
5-methyl-2-(4-nitrophenyl)-3-phenyl-4H-pyrazol-3-ol
CID 86185538
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1368244
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone (CID 1048005) is 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone is O=C(CN1N=C(C(F)(F)F)C[C@]1(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone?
The InChIKey is YDRINQAECFDOGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c19-18(20,21)16-10-17(26,13-6-8-14(9-7-13)24(27)28)23(22-16)11-15(25)12-4-2-1-3-5-12/h1-9,26H,10-11H2/t17-/m0/s1.
What are the key properties of 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone?
2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone has a molecular weight of 393.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 1048005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).