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

C19H17BrN6O4 — CID 46496629

IUPACN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C19H17BrN6O4/c1-12-17(20)18(26(28)29)24-25(12)11-15-8-13(5-6-16(15)30-2)9-22-23-19(27)14-4-3-7-21-10-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-9+
InChIKeyAQBUNQAZKZGBTI-LSFURLLWSA-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-3-carboxamide

N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 46496629) 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-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID46496629
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-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C19H17BrN6O4/c1-12-17(20)18(26(28)29)24-25(12)11-15-8-13(5-6-16(15)30-2)9-22-23-19(27)14-4-3-7-21-10-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-9+
InChIKeyAQBUNQAZKZGBTI-LSFURLLWSA-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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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-3-carboxamide?
The IUPAC name of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (CID 46496629) is N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is COc1ccc(/C=N/NC(=O)c2cccnc2)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-3-carboxamide?
The InChIKey is AQBUNQAZKZGBTI-LSFURLLWSA-N. The full InChI is InChI=1S/C19H17BrN6O4/c1-12-17(20)18(26(28)29)24-25(12)11-15-8-13(5-6-16(15)30-2)9-22-23-19(27)14-4-3-7-21-10-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-9+.
What are the key properties of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-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-3-carboxamide is sourced from PubChem (CID 46496629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).