4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline

C18H16BrN5O2 — CID 126001852

IUPAC4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1/C=N/Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5O2/c1-12-18(11-20-21-15-8-6-14(19)7-9-15)13(2)23(22-12)16-4-3-5-17(10-16)24(25)26/h3-11,21H,1-2H3/b20-11+
InChIKeyLIJLLXDUDWLKJK-RGVLZGJSSA-N
MW414.26 g/mol
LogP4.61
Rot. Bonds5

About 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline

4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline (PubChem CID 126001852) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
PubChem CID126001852
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1/C=N/Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5O2/c1-12-18(11-20-21-15-8-6-14(19)7-9-15)13(2)23(22-12)16-4-3-5-17(10-16)24(25)26/h3-11,21H,1-2H3/b20-11+
InChIKeyLIJLLXDUDWLKJK-RGVLZGJSSA-N
XLogP4.61
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 9194780
N-[(E)-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-methylaniline
CID 126002081
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 126007769
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
CID 126006451
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 9143233
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 3561771
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
CID 9077428
N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 3918515
(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 25220563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline?
The IUPAC name of 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline (CID 126001852) is 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline.
What is the SMILES notation for 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline?
The canonical SMILES for 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline is Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1/C=N/Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline?
The InChIKey is LIJLLXDUDWLKJK-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-12-18(11-20-21-15-8-6-14(19)7-9-15)13(2)23(22-12)16-4-3-5-17(10-16)24(25)26/h3-11,21H,1-2H3/b20-11+.
What are the key properties of 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline?
4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline has a molecular weight of 414.26 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline is sourced from PubChem (CID 126001852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).