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

C17H11ClF3N3O4 — CID 2884613

IUPAC(4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H11ClF3N3O4/c18-12-6-4-10(5-7-12)15(25)23-16(26,17(19,20)21)9-14(22-23)11-2-1-3-13(8-11)24(27)28/h1-8,26H,9H2
InChIKeyFADUJUDQXRNFIF-UHFFFAOYSA-N
MW413.74 g/mol
LogP3.75
Rot. Bonds3

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

(4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2884613) has the molecular formula C17H11ClF3N3O4 and a molecular weight of 413.74 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2884613
Molecular FormulaC17H11ClF3N3O4
Molecular Weight413.74 g/mol
Exact Mass413.04
IUPAC Name(4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H11ClF3N3O4/c18-12-6-4-10(5-7-12)15(25)23-16(26,17(19,20)21)9-14(22-23)11-2-1-3-13(8-11)24(27)28/h1-8,26H,9H2
InChIKeyFADUJUDQXRNFIF-UHFFFAOYSA-N
XLogP3.75
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 53.75
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 (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2884613) is (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1(O)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is FADUJUDQXRNFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O4/c18-12-6-4-10(5-7-12)15(25)23-16(26,17(19,20)21)9-14(22-23)11-2-1-3-13(8-11)24(27)28/h1-8,26H,9H2.
What are the key properties of (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 413.74 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-hydroxy-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2884613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).