(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

C18H14BrN3O6 — CID 155721587

IUPAC(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCOc1ccc(N2N=C(C)C(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1Br
InChIInChI=1S/C18H14BrN3O6/c1-10-16(18(24)28-13-6-3-11(4-7-13)22(25)26)17(23)21(20-10)12-5-8-15(27-2)14(19)9-12/h3-9,16H,1-2H3
InChIKeyXPXVLNBDULFISW-UHFFFAOYSA-N
MW448.23 g/mol
LogP3.31
Rot. Bonds5

About (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (PubChem CID 155721587) has the molecular formula C18H14BrN3O6 and a molecular weight of 448.23 g/mol. Its IUPAC name is (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
PubChem CID155721587
Molecular FormulaC18H14BrN3O6
Molecular Weight448.23 g/mol
Exact Mass447.01
IUPAC Name(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCOc1ccc(N2N=C(C)C(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1Br
InChIInChI=1S/C18H14BrN3O6/c1-10-16(18(24)28-13-6-3-11(4-7-13)22(25)26)17(23)21(20-10)12-5-8-15(27-2)14(19)9-12/h3-9,16H,1-2H3
InChIKeyXPXVLNBDULFISW-UHFFFAOYSA-N
XLogP3.31
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (CID 155721587) is (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is COc1ccc(N2N=C(C)C(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1Br.
What is the InChIKey of (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The InChIKey is XPXVLNBDULFISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O6/c1-10-16(18(24)28-13-6-3-11(4-7-13)22(25)26)17(23)21(20-10)12-5-8-15(27-2)14(19)9-12/h3-9,16H,1-2H3.
What are the key properties of (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate has a molecular weight of 448.23 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 155721587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).