5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

C18H23N5O4 — CID 156601270

IUPAC5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCN1CCOCC1
InChIInChI=1S/C18H23N5O4/c1-14-17(13-19-7-2-8-21-9-11-27-12-10-21)18(24)22(20-14)15-3-5-16(6-4-15)23(25)26/h3-6,13,20H,2,7-12H2,1H3/b19-13+
InChIKeyGQPZZXPZWDYSED-CPNJWEJPSA-N
MW373.41 g/mol
LogP1.52
Rot. Bonds7

About 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 156601270) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID156601270
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCN1CCOCC1
InChIInChI=1S/C18H23N5O4/c1-14-17(13-19-7-2-8-21-9-11-27-12-10-21)18(24)22(20-14)15-3-5-16(6-4-15)23(25)26/h3-6,13,20H,2,7-12H2,1H3/b19-13+
InChIKeyGQPZZXPZWDYSED-CPNJWEJPSA-N
XLogP1.52
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
CID 3517004
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one
CID 3648542
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 4873257
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
4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine
CID 170871113
4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727900
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 156601270) is 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCN1CCOCC1.
What is the InChIKey of 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is GQPZZXPZWDYSED-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-14-17(13-19-7-2-8-21-9-11-27-12-10-21)18(24)22(20-14)15-3-5-16(6-4-15)23(25)26/h3-6,13,20H,2,7-12H2,1H3/b19-13+.
What are the key properties of 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 373.41 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 156601270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).