5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

C17H14N4O3 — CID 604064

IUPAC5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O3/c1-12-16(11-18-13-7-9-15(10-8-13)21(23)24)17(22)20(19-12)14-5-3-2-4-6-14/h2-11,19H,1H3/b18-11+
InChIKeyIVKWMUZROLZERW-WOJGMQOQSA-N
MW322.32 g/mol
LogP3.13
Rot. Bonds4

About 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 604064) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID604064
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O3/c1-12-16(11-18-13-7-9-15(10-8-13)21(23)24)17(22)20(19-12)14-5-3-2-4-6-14/h2-11,19H,1H3/b18-11+
InChIKeyIVKWMUZROLZERW-WOJGMQOQSA-N
XLogP3.13
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (CID 604064) is 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is IVKWMUZROLZERW-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12-16(11-18-13-7-9-15(10-8-13)21(23)24)17(22)20(19-12)14-5-3-2-4-6-14/h2-11,19H,1H3/b18-11+.
What are the key properties of 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 322.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-nitrophenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 604064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).