4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

C24H20N4O4 — CID 2910230

IUPAC4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C24H20N4O4/c1-32-21-13-7-18(8-14-21)23-22(16-25-15-17-5-3-2-4-6-17)24(29)27(26-23)19-9-11-20(12-10-19)28(30)31/h2-14,16,26H,15H2,1H3/b25-16+
InChIKeyUMSJHIYKONYNAS-PCLIKHOPSA-N
MW428.45 g/mol
LogP4.37
Rot. Bonds7

About 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 2910230) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID2910230
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C24H20N4O4/c1-32-21-13-7-18(8-14-21)23-22(16-25-15-17-5-3-2-4-6-17)24(29)27(26-23)19-9-11-20(12-10-19)28(30)31/h2-14,16,26H,15H2,1H3/b25-16+
InChIKeyUMSJHIYKONYNAS-PCLIKHOPSA-N
XLogP4.37
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 2910230) is 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccccc2)cc1.
What is the InChIKey of 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is UMSJHIYKONYNAS-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-32-21-13-7-18(8-14-21)23-22(16-25-15-17-5-3-2-4-6-17)24(29)27(26-23)19-9-11-20(12-10-19)28(30)31/h2-14,16,26H,15H2,1H3/b25-16+.
What are the key properties of 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 428.45 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2910230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).