N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

C21H21BrN4O3 — CID 5454100

IUPACN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccccc2O)cc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C21H21BrN4O3/c1-13-20(22)14(2)26(25-13)12-16-10-15(8-9-19(16)29-3)11-23-24-21(28)17-6-4-5-7-18(17)27/h4-11,27H,12H2,1-3H3,(H,24,28)/b23-11-
InChIKeyNCBFESMFEBUINR-KSEXSDGBSA-N
MW457.33 g/mol
LogP3.79
Rot. Bonds6

About N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (PubChem CID 5454100) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
PubChem CID5454100
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC NameN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccccc2O)cc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C21H21BrN4O3/c1-13-20(22)14(2)26(25-13)12-16-10-15(8-9-19(16)29-3)11-23-24-21(28)17-6-4-5-7-18(17)27/h4-11,27H,12H2,1-3H3,(H,24,28)/b23-11-
InChIKeyNCBFESMFEBUINR-KSEXSDGBSA-N
XLogP3.79
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 46496630
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
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CID 3537436
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline
CID 6114960
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CID 6160205
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 772813
5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
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[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
2-hydroxy-N-[(E)-[3-methoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (CID 5454100) is N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide is COc1ccc(/C=N\NC(=O)c2ccccc2O)cc1Cn1nc(C)c(Br)c1C.
What is the InChIKey of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is NCBFESMFEBUINR-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-13-20(22)14(2)26(25-13)12-16-10-15(8-9-19(16)29-3)11-23-24-21(28)17-6-4-5-7-18(17)27/h4-11,27H,12H2,1-3H3,(H,24,28)/b23-11-.
What are the key properties of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 457.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 5454100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).