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

C17H12F3N3O4 — CID 2869187

IUPAC[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)16(25)10-14(11-5-2-1-3-6-11)21-22(16)15(24)12-7-4-8-13(9-12)23(26)27/h1-9,25H,10H2
InChIKeyWBDVRMIMBIHEOF-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.10
Rot. Bonds3

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

[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 2869187) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
PubChem CID2869187
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)16(25)10-14(11-5-2-1-3-6-11)21-22(16)15(24)12-7-4-8-13(9-12)23(26)27/h1-9,25H,10H2
InChIKeyWBDVRMIMBIHEOF-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

(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[(5R)-5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 1369065
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7370875
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147101
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone
CID 126100711

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone (CID 2869187) is [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is WBDVRMIMBIHEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)16(25)10-14(11-5-2-1-3-6-11)21-22(16)15(24)12-7-4-8-13(9-12)23(26)27/h1-9,25H,10H2.
What are the key properties of [5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone 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-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 2869187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).