(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

C24H19N3O6 — CID 163282343

IUPAC(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCOc1ccc(N2N=C(C)C(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1-c1ccccc1
InChIInChI=1S/C24H19N3O6/c1-15-22(24(29)33-19-11-8-17(9-12-19)27(30)31)23(28)26(25-15)18-10-13-21(32-2)20(14-18)16-6-4-3-5-7-16/h3-14,22H,1-2H3
InChIKeyLSVSYXDEYZXRDZ-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.21
Rot. Bonds6

About (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (PubChem CID 163282343) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
PubChem CID163282343
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCOc1ccc(N2N=C(C)C(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1-c1ccccc1
InChIInChI=1S/C24H19N3O6/c1-15-22(24(29)33-19-11-8-17(9-12-19)27(30)31)23(28)26(25-15)18-10-13-21(32-2)20(14-18)16-6-4-3-5-7-16/h3-14,22H,1-2H3
InChIKeyLSVSYXDEYZXRDZ-UHFFFAOYSA-N
XLogP4.21
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.21
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-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (CID 163282343) is (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is COc1ccc(N2N=C(C)C(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1-c1ccccc1.
What is the InChIKey of (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The InChIKey is LSVSYXDEYZXRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-15-22(24(29)33-19-11-8-17(9-12-19)27(30)31)23(28)26(25-15)18-10-13-21(32-2)20(14-18)16-6-4-3-5-7-16/h3-14,22H,1-2H3.
What are the key properties of (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 163282343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).