N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

C19H17BrN6O4 — CID 46496628

IUPACN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C19H17BrN6O4/c1-12-17(20)18(26(28)29)24-25(12)11-15-9-13(3-4-16(15)30-2)10-22-23-19(27)14-5-7-21-8-6-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-10+
InChIKeyDRQUFWBBLXLIFZ-LSHDLFTRSA-N
MW473.29 g/mol
LogP3.08
Rot. Bonds7

About N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 46496628) has the molecular formula C19H17BrN6O4 and a molecular weight of 473.29 g/mol. Its IUPAC name is N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID46496628
Molecular FormulaC19H17BrN6O4
Molecular Weight473.29 g/mol
Exact Mass472.05
IUPAC NameN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C19H17BrN6O4/c1-12-17(20)18(26(28)29)24-25(12)11-15-9-13(3-4-16(15)30-2)10-22-23-19(27)14-5-7-21-8-6-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-10+
InChIKeyDRQUFWBBLXLIFZ-LSHDLFTRSA-N
XLogP3.08
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
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'-[(E)-(2-methoxyphenyl)methylidene]-4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 6869326
N'-((1E)-{3-[(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)nicotinohydrazide
CID 46496629
N'-[(E)-{3-[(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)methyl]-4-methoxyphenyl}methylidene]-2-(4-fluorophenyl)acetohydrazide
CID 46496631
N-[[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 72157544
N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 92847398
N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 1421520
CID 16193322
CID 16193322
N-[[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 16195328
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1009089
4-bromo-N-[(2-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1272029
4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1275383
4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1275518

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 46496628) is N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is COc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is DRQUFWBBLXLIFZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17BrN6O4/c1-12-17(20)18(26(28)29)24-25(12)11-15-9-13(3-4-16(15)30-2)10-22-23-19(27)14-5-7-21-8-6-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-10+.
What are the key properties of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 473.29 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 46496628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).