4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

C22H23ClN4O2 — CID 39007895

IUPAC4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESCCCCCOc1cccc(/C=N/Nc2cnn(-c3ccccc3)c(=O)c2Cl)c1
InChIInChI=1S/C22H23ClN4O2/c1-2-3-7-13-29-19-12-8-9-17(14-19)15-24-26-20-16-25-27(22(28)21(20)23)18-10-5-4-6-11-18/h4-6,8-12,14-16,26H,2-3,7,13H2,1H3/b24-15+
InChIKeyVQUKGPDHBJDTCD-BUVRLJJBSA-N
MW410.91 g/mol
LogP4.90
Rot. Bonds9

About 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (PubChem CID 39007895) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
PubChem CID39007895
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESCCCCCOc1cccc(/C=N/Nc2cnn(-c3ccccc3)c(=O)c2Cl)c1
InChIInChI=1S/C22H23ClN4O2/c1-2-3-7-13-29-19-12-8-9-17(14-19)15-24-26-20-16-25-27(22(28)21(20)23)18-10-5-4-6-11-18/h4-6,8-12,14-16,26H,2-3,7,13H2,1H3/b24-15+
InChIKeyVQUKGPDHBJDTCD-BUVRLJJBSA-N
XLogP4.90
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110339399
4-chloro-5-[(2E)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110337470
4-chloro-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 5231061
4-chloro-2-phenyl-5-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]pyridazin-3-one
CID 112538310
4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110339788
4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787504
4-chloro-5-[(2Z)-2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787505
4-chloro-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
4-chloro-5-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 4677803
4-chloro-5-[(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 110512606
4-chloro-2-phenyl-5-[(2Z)-2-propylidenehydrazinyl]pyridazin-3-one
CID 6054872
4-chloro-5-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 110512634

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (CID 39007895) is 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is CCCCCOc1cccc(/C=N/Nc2cnn(-c3ccccc3)c(=O)c2Cl)c1.
What is the InChIKey of 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The InChIKey is VQUKGPDHBJDTCD-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-2-3-7-13-29-19-12-8-9-17(14-19)15-24-26-20-16-25-27(22(28)21(20)23)18-10-5-4-6-11-18/h4-6,8-12,14-16,26H,2-3,7,13H2,1H3/b24-15+.
What are the key properties of 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one has a molecular weight of 410.91 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 39007895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).