4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one

C17H22N4O4 — CID 135727940

IUPAC4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/CCOC
InChIInChI=1S/C17H22N4O4/c1-4-5-15-16(12(2)18-10-11-25-3)17(22)20(19-15)13-6-8-14(9-7-13)21(23)24/h6-9,19H,4-5,10-11H2,1-3H3/b18-12+
InChIKeyOJXKOZJJUMGIRK-LDADJPATSA-N
MW346.39 g/mol
LogP2.48
Rot. Bonds8

About 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one

4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 135727940) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID135727940
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/CCOC
InChIInChI=1S/C17H22N4O4/c1-4-5-15-16(12(2)18-10-11-25-3)17(22)20(19-15)13-6-8-14(9-7-13)21(23)24/h6-9,19H,4-5,10-11H2,1-3H3/b18-12+
InChIKeyOJXKOZJJUMGIRK-LDADJPATSA-N
XLogP2.48
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135414902
2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727945
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727883
4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727900
N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135727919
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727959
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
2-(4-methoxyphenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624630
methyl 2-[4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728109
4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135643696

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one (CID 135727940) is 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/CCOC.
What is the InChIKey of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is OJXKOZJJUMGIRK-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-4-5-15-16(12(2)18-10-11-25-3)17(22)20(19-15)13-6-8-14(9-7-13)21(23)24/h6-9,19H,4-5,10-11H2,1-3H3/b18-12+.
What are the key properties of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 346.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).