4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

C21H21ClN4O3 — CID 110512592

IUPAC4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESCOc1ccc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1OC(C)C
InChIInChI=1S/C21H21ClN4O3/c1-14(2)29-19-11-15(9-10-18(19)28-3)12-23-25-17-13-24-26(21(27)20(17)22)16-7-5-4-6-8-16/h4-14,25H,1-3H3/b23-12-
InChIKeyUPIVRQNLKLPTJL-FMCGGJTJSA-N
MW412.88 g/mol
LogP4.13
Rot. Bonds7

About 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (PubChem CID 110512592) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
PubChem CID110512592
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESCOc1ccc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1OC(C)C
InChIInChI=1S/C21H21ClN4O3/c1-14(2)29-19-11-15(9-10-18(19)28-3)12-23-25-17-13-24-26(21(27)20(17)22)16-7-5-4-6-8-16/h4-14,25H,1-3H3/b23-12-
InChIKeyUPIVRQNLKLPTJL-FMCGGJTJSA-N
XLogP4.13
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
4-chloro-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110339399
4-chloro-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 5231061
4-chloro-5-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 45135345
4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787504
4-chloro-5-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 110512634
5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one
CID 112538291
4-chloro-5-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 4677803
4-chloro-5-[(2E)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110337470
4-chloro-5-[(2Z)-2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787505
4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110512559
4-chloro-5-[(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 110512606

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (CID 110512592) is 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is COc1ccc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1OC(C)C.
What is the InChIKey of 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The InChIKey is UPIVRQNLKLPTJL-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14(2)29-19-11-15(9-10-18(19)28-3)12-23-25-17-13-24-26(21(27)20(17)22)16-7-5-4-6-8-16/h4-14,25H,1-3H3/b23-12-.
What are the key properties of 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one has a molecular weight of 412.88 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 110512592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).