4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one

C18H23N5O4 — CID 135727900

IUPAC4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/N1CCOCC1
InChIInChI=1S/C18H23N5O4/c1-3-4-16-17(13(2)19-21-9-11-27-12-10-21)18(24)22(20-16)14-5-7-15(8-6-14)23(25)26/h5-8,20H,3-4,9-12H2,1-2H3/b19-13+
InChIKeyGUVRPWWMKWZSHP-CPNJWEJPSA-N
MW373.41 g/mol
LogP2.08
Rot. Bonds6

About 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one

4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 135727900) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID135727900
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/N1CCOCC1
InChIInChI=1S/C18H23N5O4/c1-3-4-16-17(13(2)19-21-9-11-27-12-10-21)18(24)22(20-16)14-5-7-15(8-6-14)23(25)26/h5-8,20H,3-4,9-12H2,1-2H3/b19-13+
InChIKeyGUVRPWWMKWZSHP-CPNJWEJPSA-N
XLogP2.08
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727940
2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727896
N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135727919
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727887
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727883
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727806
2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 137025120
methyl 2-[4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728109
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
2-(4-fluorophenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727957
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one (CID 135727900) is 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/N1CCOCC1.
What is the InChIKey of 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is GUVRPWWMKWZSHP-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-3-4-16-17(13(2)19-21-9-11-27-12-10-21)18(24)22(20-16)14-5-7-15(8-6-14)23(25)26/h5-8,20H,3-4,9-12H2,1-2H3/b19-13+.
What are the key properties of 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 373.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).