4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide

C19H16Cl2N4O2 — CID 20846834

IUPAC4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16Cl2N4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+
InChIKeyGYEYBHGQQWQMEU-LSFURLLWSA-N
MW403.27 g/mol
LogP4.01
Rot. Bonds6

About 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide

4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (PubChem CID 20846834) has the molecular formula C19H16Cl2N4O2 and a molecular weight of 403.27 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
PubChem CID20846834
Molecular FormulaC19H16Cl2N4O2
Molecular Weight403.27 g/mol
Exact Mass402.07
IUPAC Name4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16Cl2N4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+
InChIKeyGYEYBHGQQWQMEU-LSFURLLWSA-N
XLogP4.01
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N'-[4-methoxy-3-(4-morpholinylmethyl)benzylidene]-1-methyl-1H-pyrazole-3-carbohydrazide
CID 5454401
3-bromo-N'-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}benzohydrazide
CID 6873946
N'-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}-2-hydroxybenzohydrazide
CID 6873961
4-bromo-N'-((1E)-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)benzohydrazide
CID 20846819
5-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2-methoxybenzamide
CID 6873338
5-bromo-N'-[(E)-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]-2-hydroxybenzohydrazide
CID 6879648
(4-chlorophenyl){1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-3-yl}methanone
CID 16188776
2-fluoro-5-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]benzamide
CID 72856220
2-((4-Chlorobenzyl)oxy)-N'-((1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-YL)methylene)benzohydrazide
CID 51061060
(4-Chlorophenyl)-[4-(4-methoxyphenyl)-3-methylpyrazol-1-yl]methanone
CID 2740627
(Z)-N'-((1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl)methylene)benzohydrazide
CID 18558836
N'-[(1Z)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]benzohydrazide
CID 51709215

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (CID 20846834) is 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is GYEYBHGQQWQMEU-LSFURLLWSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+.
What are the key properties of 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 403.27 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 20846834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).