4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

C17H13ClN4O3 — CID 136787504

IUPAC4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N/N=C\c2ccc(O)c(O)c2)cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c18-16-13(21-19-9-11-6-7-14(23)15(24)8-11)10-20-22(17(16)25)12-4-2-1-3-5-12/h1-10,21,23-24H/b19-9-
InChIKeyZVKDLLDROKZRPX-OCKHKDLRSA-N
MW356.77 g/mol
LogP2.74
Rot. Bonds4

About 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (PubChem CID 136787504) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
PubChem CID136787504
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N/N=C\c2ccc(O)c(O)c2)cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c18-16-13(21-19-9-11-6-7-14(23)15(24)8-11)10-20-22(17(16)25)12-4-2-1-3-5-12/h1-10,21,23-24H/b19-9-
InChIKeyZVKDLLDROKZRPX-OCKHKDLRSA-N
XLogP2.74
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(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-[(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-2-phenyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one
CID 110512565
4-chloro-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 5231061
CID 72701644
CID 72701644
4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110512592
4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136733177
4-chloro-5-[(2Z)-2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787505
4-chloro-2-phenyl-5-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]pyridazin-3-one
CID 112538310
4-chloro-5-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 136787528

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (CID 136787504) is 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is O=c1c(Cl)c(N/N=C\c2ccc(O)c(O)c2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The InChIKey is ZVKDLLDROKZRPX-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-16-13(21-19-9-11-6-7-14(23)15(24)8-11)10-20-22(17(16)25)12-4-2-1-3-5-12/h1-10,21,23-24H/b19-9-.
What are the key properties of 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one has a molecular weight of 356.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 136787504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).