1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

C16H18F3N3O4 — CID 1368244

IUPAC1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC(C)(C)[C@]1(O)CC(C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18F3N3O4/c1-14(2,3)15(24)9-12(16(17,18)19)20-21(15)13(23)8-10-4-6-11(7-5-10)22(25)26/h4-7,24H,8-9H2,1-3H3/t15-/m1/s1
InChIKeyLYIAFKNSSVTFMF-OAHLLOKOSA-N
MW373.33 g/mol
LogP3.02
Rot. Bonds3

About 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 1368244) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID1368244
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC(C)(C)[C@]1(O)CC(C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18F3N3O4/c1-14(2,3)15(24)9-12(16(17,18)19)20-21(15)13(23)8-10-4-6-11(7-5-10)22(25)26/h4-7,24H,8-9H2,1-3H3/t15-/m1/s1
InChIKeyLYIAFKNSSVTFMF-OAHLLOKOSA-N
XLogP3.02
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.02
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-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1159448
1-[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182473
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182474
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5155659
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 1367024
1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 1111753
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831751
[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831754
1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 614119
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5347861

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (CID 1368244) is 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is CC(C)(C)[C@]1(O)CC(C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is LYIAFKNSSVTFMF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-14(2,3)15(24)9-12(16(17,18)19)20-21(15)13(23)8-10-4-6-11(7-5-10)22(25)26/h4-7,24H,8-9H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 373.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1368244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).