(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine

C19H18N4O4 — CID 14300926

IUPAC(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c1-14-18(19(22(2)21-14)27-17-6-4-3-5-7-17)12-20-26-13-15-8-10-16(11-9-15)23(24)25/h3-12H,13H2,1-2H3/b20-12+
InChIKeyMFJRDLQHHCGDMK-UDWIEESQSA-N
MW366.38 g/mol
LogP3.98
Rot. Bonds7

About (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine

(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine (PubChem CID 14300926) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine
PubChem CID14300926
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c1-14-18(19(22(2)21-14)27-17-6-4-3-5-7-17)12-20-26-13-15-8-10-16(11-9-15)23(24)25/h3-12H,13H2,1-2H3/b20-12+
InChIKeyMFJRDLQHHCGDMK-UDWIEESQSA-N
XLogP3.98
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
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

3-(1-benzyl-5-phenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 9905772
3-[(4-Methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
CID 51357600
2-Benzyl-3-(2-methoxyethoxy)-5-nitroindazole
CID 127031224
N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine
CID 46228343
5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride
CID 162645890
3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine
CID 10568821
1-Benzyl-3-(3-(dimethylamino)propoxy)-5-nitro-1H-indazole monohydrochloride
CID 3028876
N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine
CID 11315064
methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 11576619
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-methylphenyl)methoxy]methanimine
CID 14300832
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
CID 14300833
(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-nitrophenyl)methoxy]methanimine
CID 44399380

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine?
The IUPAC name of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine (CID 14300926) is (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine?
The canonical SMILES for (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine is Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine?
The InChIKey is MFJRDLQHHCGDMK-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-14-18(19(22(2)21-14)27-17-6-4-3-5-7-17)12-20-26-13-15-8-10-16(11-9-15)23(24)25/h3-12H,13H2,1-2H3/b20-12+.
What are the key properties of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine?
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine has a molecular weight of 366.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine is sourced from PubChem (CID 14300926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).