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

C16H20N6O3 — CID 135411322

IUPAC5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/N1CCN(C)CC1
InChIInChI=1S/C16H20N6O3/c1-12-15(11-17-20-9-7-19(2)8-10-20)16(23)21(18-12)13-3-5-14(6-4-13)22(24)25/h3-6,11,18H,7-10H2,1-2H3/b17-11+
InChIKeyZEDIJDYVYSSDOE-GZTJUZNOSA-N
MW344.38 g/mol
LogP0.96
Rot. Bonds4

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

5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135411322) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID135411322
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/N1CCN(C)CC1
InChIInChI=1S/C16H20N6O3/c1-12-15(11-17-20-9-7-19(2)8-10-20)16(23)21(18-12)13-3-5-14(6-4-13)22(24)25/h3-6,11,18H,7-10H2,1-2H3/b17-11+
InChIKeyZEDIJDYVYSSDOE-GZTJUZNOSA-N
XLogP0.96
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 156601270
5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
CID 3517004
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358
(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 170978138
2-(4-chlorophenyl)-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 3644709
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
5-methyl-2-(4-methylphenyl)-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 135635142

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135411322) is 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/N1CCN(C)CC1.
What is the InChIKey of 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is ZEDIJDYVYSSDOE-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-12-15(11-17-20-9-7-19(2)8-10-20)16(23)21(18-12)13-3-5-14(6-4-13)22(24)25/h3-6,11,18H,7-10H2,1-2H3/b17-11+.
What are the key properties of 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 344.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135411322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).