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

C17H11BrF3N3O4 — CID 3113617

IUPAC(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11BrF3N3O4/c18-12-3-1-2-10(8-12)15(25)23-16(26,9-14(22-23)17(19,20)21)11-4-6-13(7-5-11)24(27)28/h1-8,26H,9H2
InChIKeyDFGAFSHBNZPTNK-UHFFFAOYSA-N
MW458.19 g/mol
LogP3.97
Rot. Bonds3

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

(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3113617) has the molecular formula C17H11BrF3N3O4 and a molecular weight of 458.19 g/mol. Its IUPAC name is (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3113617
Molecular FormulaC17H11BrF3N3O4
Molecular Weight458.19 g/mol
Exact Mass456.99
IUPAC Name(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11BrF3N3O4/c18-12-3-1-2-10(8-12)15(25)23-16(26,9-14(22-23)17(19,20)21)11-4-6-13(7-5-11)24(27)28/h1-8,26H,9H2
InChIKeyDFGAFSHBNZPTNK-UHFFFAOYSA-N
XLogP3.97
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.19
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3113617) is (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is DFGAFSHBNZPTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3O4/c18-12-3-1-2-10(8-12)15(25)23-16(26,9-14(22-23)17(19,20)21)11-4-6-13(7-5-11)24(27)28/h1-8,26H,9H2.
What are the key properties of (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 458.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3113617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).