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

C19H18N4O3 — CID 3517004

IUPAC5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCc1ccccc1
InChIInChI=1S/C19H18N4O3/c1-14-18(13-20-12-11-15-5-3-2-4-6-15)19(24)22(21-14)16-7-9-17(10-8-16)23(25)26/h2-10,13,21H,11-12H2,1H3/b20-13+
InChIKeyQMLBQUYZWMFYAN-DEDYPNTBSA-N
MW350.38 g/mol
LogP3.04
Rot. Bonds6

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

5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 3517004) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
PubChem CID3517004
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCc1ccccc1
InChIInChI=1S/C19H18N4O3/c1-14-18(13-20-12-11-15-5-3-2-4-6-15)19(24)22(21-14)16-7-9-17(10-8-16)23(25)26/h2-10,13,21H,11-12H2,1H3/b20-13+
InChIKeyQMLBQUYZWMFYAN-DEDYPNTBSA-N
XLogP3.04
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 156601270
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 4873257
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
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
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
CID 135643681
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727532
5-methyl-2-(4-methylphenyl)-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 135635142
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
CID 687875

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one (CID 3517004) is 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCc1ccccc1.
What is the InChIKey of 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is QMLBQUYZWMFYAN-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-14-18(13-20-12-11-15-5-3-2-4-6-15)19(24)22(21-14)16-7-9-17(10-8-16)23(25)26/h2-10,13,21H,11-12H2,1H3/b20-13+.
What are the key properties of 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one?
5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 350.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3517004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).