N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide

C19H17BrN4O3 — CID 6873952

IUPACN-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1Cn1cc(Br)cn1
InChIInChI=1S/C19H17BrN4O3/c1-27-18-7-2-13(8-15(18)11-24-12-16(20)10-22-24)9-21-23-19(26)14-3-5-17(25)6-4-14/h2-10,12,25H,11H2,1H3,(H,23,26)/b21-9+
InChIKeyYAECQGMYDHSWPX-ZVBGSRNCSA-N
MW429.27 g/mol
LogP3.17
Rot. Bonds6

About N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide

N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 6873952) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID6873952
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC NameN-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1Cn1cc(Br)cn1
InChIInChI=1S/C19H17BrN4O3/c1-27-18-7-2-13(8-15(18)11-24-12-16(20)10-22-24)9-21-23-19(26)14-3-5-17(25)6-4-14/h2-10,12,25H,11H2,1H3,(H,23,26)/b21-9+
InChIKeyYAECQGMYDHSWPX-ZVBGSRNCSA-N
XLogP3.17
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.17
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

4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 1020955
[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate
CID 5433767
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
N-[(E)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 46495342
N-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 110509397
4-bromo-N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 5339727
4-N-hydroxy-1-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 44507928
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
2-(4-bromopyrazol-1-yl)-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 6114291
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide (CID 6873952) is N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide is COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1Cn1cc(Br)cn1.
What is the InChIKey of N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is YAECQGMYDHSWPX-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-27-18-7-2-13(8-15(18)11-24-12-16(20)10-22-24)9-21-23-19(26)14-3-5-17(25)6-4-14/h2-10,12,25H,11H2,1H3,(H,23,26)/b21-9+.
What are the key properties of N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 429.27 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 6873952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).