[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

C14H14F3N3O4 — CID 45133809

IUPAC[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F3N3O4/c1-2-3-10-8-13(22,14(15,16)17)19(18-10)12(21)9-4-6-11(7-5-9)20(23)24/h4-7,22H,2-3,8H2,1H3
InChIKeyONGRCSDJEORGTO-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.85
Rot. Bonds4

About [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 45133809) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID45133809
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F3N3O4/c1-2-3-10-8-13(22,14(15,16)17)19(18-10)12(21)9-4-6-11(7-5-9)20(23)24/h4-7,22H,2-3,8H2,1H3
InChIKeyONGRCSDJEORGTO-UHFFFAOYSA-N
XLogP2.85
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.85
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

[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 7284964
(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 39347108
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1111733
[(5R)-3-[(2S)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057434
[(5S)-3-[(2R)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057431
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
(3-chloro-4-methylphenyl)-[(5R)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 126107650
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
(3,4-dimethoxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1079188
(3-hydroxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713974
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 45133809) is [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is CCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is ONGRCSDJEORGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-2-3-10-8-13(22,14(15,16)17)19(18-10)12(21)9-4-6-11(7-5-9)20(23)24/h4-7,22H,2-3,8H2,1H3.
What are the key properties of [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 345.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 45133809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).