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

C21H22N6O3 — CID 136742483

IUPAC4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCN1CCN(N=Cc2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1
InChIInChI=1S/C21H22N6O3/c1-24-11-13-25(14-12-24)22-15-19-20(16-5-3-2-4-6-16)23-26(21(19)28)17-7-9-18(10-8-17)27(29)30/h2-10,15,23H,11-14H2,1H3
InChIKeyXCJJBFKVGPORBL-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.32
Rot. Bonds5

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

4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 136742483) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID136742483
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCN1CCN(N=Cc2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1
InChIInChI=1S/C21H22N6O3/c1-24-11-13-25(14-12-24)22-15-19-20(16-5-3-2-4-6-16)23-26(21(19)28)17-7-9-18(10-8-17)27(29)30/h2-10,15,23H,11-14H2,1H3
InChIKeyXCJJBFKVGPORBL-UHFFFAOYSA-N
XLogP2.32
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.32
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

5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 4873257
4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2928630
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135624875
4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2909760
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
CID 136904836
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
CID 2909836
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
4-[(2-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 3658316
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135675644

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (CID 136742483) is 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is CN1CCN(N=Cc2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1.
What is the InChIKey of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is XCJJBFKVGPORBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-24-11-13-25(14-12-24)22-15-19-20(16-5-3-2-4-6-16)23-26(21(19)28)17-7-9-18(10-8-17)27(29)30/h2-10,15,23H,11-14H2,1H3.
What are the key properties of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 406.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 136742483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).