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

C14H14F3N3O5 — CID 102191297

IUPACethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate
SMILESCCOC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F3N3O5/c1-2-25-12(21)7-9-8-13(22,14(15,16)17)19(18-9)10-3-5-11(6-4-10)20(23)24/h3-6,22H,2,7-8H2,1H3
InChIKeyFWFPIIGFRMABDI-UHFFFAOYSA-N
MW361.28 g/mol
LogP2.37
Rot. Bonds5

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

ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate (PubChem CID 102191297) has the molecular formula C14H14F3N3O5 and a molecular weight of 361.28 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate
PubChem CID102191297
Molecular FormulaC14H14F3N3O5
Molecular Weight361.28 g/mol
Exact Mass361.09
IUPAC Nameethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate
SMILESCCOC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F3N3O5/c1-2-25-12(21)7-9-8-13(22,14(15,16)17)19(18-9)10-3-5-11(6-4-10)20(23)24/h3-6,22H,2,7-8H2,1H3
InChIKeyFWFPIIGFRMABDI-UHFFFAOYSA-N
XLogP2.37
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(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
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1159448
[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 7284964
[(5S)-3-[(2R)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057431
[(5R)-3-[(2S)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057434
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
1-[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenoxy)ethanone
CID 1298651
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1368244
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate
CID 126023544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate (CID 102191297) is ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate is CCOC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate?
The InChIKey is FWFPIIGFRMABDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O5/c1-2-25-12(21)7-9-8-13(22,14(15,16)17)19(18-9)10-3-5-11(6-4-10)20(23)24/h3-6,22H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate?
ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate has a molecular weight of 361.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-1-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-yl]acetate is sourced from PubChem (CID 102191297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).