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

C17H12F3N3O4 — CID 2858901

IUPAC[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)16(25)10-14(11-6-8-13(9-7-11)23(26)27)21-22(16)15(24)12-4-2-1-3-5-12/h1-9,25H,10H2
InChIKeyAZRNCVGIYLPKIS-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.10
Rot. Bonds3

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

[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 2858901) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID2858901
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)16(25)10-14(11-6-8-13(9-7-11)23(26)27)21-22(16)15(24)12-4-2-1-3-5-12/h1-9,25H,10H2
InChIKeyAZRNCVGIYLPKIS-UHFFFAOYSA-N
XLogP3.10
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.10
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
(4-aminophenyl)[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3579517
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2869307
3-ethyl-1-(4-nitrobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2857862
5-tert-butyl-1-[(4-nitrophenyl)acetyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884336
3-(4-chlorophenyl)-1-{4-nitrobenzoyl}-5-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3100399
1-(5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
CID 3731690
3-cyclopropyl-1-[(4-nitrophenyl)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4127640
5-(4-ethylphenyl)-1-({4-nitrophenyl}acetyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4206651
2-[5-hydroxy-5-{4-nitrophenyl}-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-1-phenylethanone
CID 9549709
(4-aminophenyl)[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3298972
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](2-nitrophenyl)methanone
CID 3761725

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (CID 2858901) is [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1(O)C(F)(F)F.
What is the InChIKey of [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is AZRNCVGIYLPKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)16(25)10-14(11-6-8-13(9-7-11)23(26)27)21-22(16)15(24)12-4-2-1-3-5-12/h1-9,25H,10H2.
What are the key properties of [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 379.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 2858901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).