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

C15H14F3N3O4 — CID 4127640

IUPAC1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)14(23)8-12(10-3-4-10)19-20(14)13(22)7-9-1-5-11(6-2-9)21(24)25/h1-2,5-6,10,23H,3-4,7-8H2
InChIKeyHEYGJZZOLIXJPR-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.39
Rot. Bonds4

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

1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 4127640) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID4127640
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)14(23)8-12(10-3-4-10)19-20(14)13(22)7-9-1-5-11(6-2-9)21(24)25/h1-2,5-6,10,23H,3-4,7-8H2
InChIKeyHEYGJZZOLIXJPR-UHFFFAOYSA-N
XLogP2.39
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.39
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-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 2869403
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2869307
5-tert-butyl-1-[(4-nitrophenyl)acetyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884336
1-(5-Hydroxy-3-methyl-5-pentafluoroethyl-4,5-dihydro-pyrazol-1-yl)-2-(4-nitro-phenyl)-ethanone
CID 3906031
1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2884378
5-tert-butyl-3-ethyl-1-[(4-nitrophenyl)acetyl]-4,5-dihydro-1H-pyrazol-5-ol
CID 2925603
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](4-nitrophenyl)methanone
CID 3557932
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2845021
[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 2858901
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
CID 2869310
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2869452
[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
CID 2869487

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (CID 4127640) is 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(C2CC2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is HEYGJZZOLIXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c16-15(17,18)14(23)8-12(10-3-4-10)19-20(14)13(22)7-9-1-5-11(6-2-9)21(24)25/h1-2,5-6,10,23H,3-4,7-8H2.
What are the key properties of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 357.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 4127640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).