N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

C20H18BrN5O5 — CID 46496630

IUPACN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C20H18BrN5O5/c1-12-18(21)19(26(29)30)24-25(12)11-14-9-13(7-8-17(14)31-2)10-22-23-20(28)15-5-3-4-6-16(15)27/h3-10,27H,11H2,1-2H3,(H,23,28)/b22-10+
InChIKeyGHFRKSVVNXGEAV-LSHDLFTRSA-N
MW488.30 g/mol
LogP3.39
Rot. Bonds7

About N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (PubChem CID 46496630) has the molecular formula C20H18BrN5O5 and a molecular weight of 488.30 g/mol. Its IUPAC name is N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
PubChem CID46496630
Molecular FormulaC20H18BrN5O5
Molecular Weight488.30 g/mol
Exact Mass487.05
IUPAC NameN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C20H18BrN5O5/c1-12-18(21)19(26(29)30)24-25(12)11-14-9-13(7-8-17(14)31-2)10-22-23-20(28)15-5-3-4-6-16(15)27/h3-10,27H,11H2,1-2H3,(H,23,28)/b22-10+
InChIKeyGHFRKSVVNXGEAV-LSHDLFTRSA-N
XLogP3.39
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
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-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 5454100
5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
CID 4198817
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 3537436
N-[(E)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 46495342
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide
CID 6020701
2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate
CID 59286427
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3501240
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 772813
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (CID 46496630) is N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide is COc1ccc(/C=N/NC(=O)c2ccccc2O)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]-2-hydroxybenzamide?
The InChIKey is GHFRKSVVNXGEAV-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18BrN5O5/c1-12-18(21)19(26(29)30)24-25(12)11-14-9-13(7-8-17(14)31-2)10-22-23-20(28)15-5-3-4-6-16(15)27/h3-10,27H,11H2,1-2H3,(H,23,28)/b22-10+.
What are the key properties of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 488.30 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 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]-2-hydroxybenzamide is sourced from PubChem (CID 46496630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).