(E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine

C18H23N5O4 — CID 6880447

IUPAC(E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine
SMILESCOc1ccc(/C=N/N2CCOCC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H23N5O4/c1-13-18(23(24)25)14(2)22(20-13)12-16-10-15(4-5-17(16)26-3)11-19-21-6-8-27-9-7-21/h4-5,10-11H,6-9,12H2,1-3H3/b19-11+
InChIKeyYLUSEFJZSWPRGF-YBFXNURJSA-N
MW373.41 g/mol
LogP2.13
Rot. Bonds6

About (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine

(E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine (PubChem CID 6880447) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine.

Molecular Properties

Compound Name(E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine
PubChem CID6880447
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine
SMILESCOc1ccc(/C=N/N2CCOCC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H23N5O4/c1-13-18(23(24)25)14(2)22(20-13)12-16-10-15(4-5-17(16)26-3)11-19-21-6-8-27-9-7-21/h4-5,10-11H,6-9,12H2,1-3H3/b19-11+
InChIKeyYLUSEFJZSWPRGF-YBFXNURJSA-N
XLogP2.13
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}-4H-1,2,4-triazol-4-amine
CID 5348733
2-(4-Methylphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2548102
1-(2-methoxy-5-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}benzyl)-4-nitro-1H-pyrazole
CID 9633403
1-{2-methoxy-5-[(E)-(2-phenylhydrazinylidene)methyl]benzyl}-3,5-dimethyl-4-nitro-1H-pyrazole
CID 9676959
N-[(E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylidene]morpholin-4-amine
CID 6882087
N-[(E)-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]-1H-1,2,4-triazol-1-amine
CID 6883782
1-[2-(4-Methoxyphenyl)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 8487428
1-cyclopropyl-3-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-2-propen-1-one
CID 1367688
1-[(3-Fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 4781774
2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 28953415
5-(5-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
3,5-Dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole
CID 118171055

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine?
The IUPAC name of (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine (CID 6880447) is (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine.
What is the SMILES notation for (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine?
The canonical SMILES for (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine is COc1ccc(/C=N/N2CCOCC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine?
The InChIKey is YLUSEFJZSWPRGF-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-13-18(23(24)25)14(2)22(20-13)12-16-10-15(4-5-17(16)26-3)11-19-21-6-8-27-9-7-21/h4-5,10-11H,6-9,12H2,1-3H3/b19-11+.
What are the key properties of (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine?
(E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine has a molecular weight of 373.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine is sourced from PubChem (CID 6880447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).