6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C24H20N4O4 — CID 169271535

IUPAC6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cccc(O)c3)CC2)nn1
InChIInChI=1S/C24H20N4O4/c29-19-6-3-4-17(16-19)8-9-18-5-1-2-7-20(18)23(30)28-14-12-27(13-15-28)22-11-10-21(24(31)32)25-26-22/h1-7,10-11,16,29H,12-15H2,(H,31,32)
InChIKeyWFDRRXZOKDNBPI-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.24
Rot. Bonds3

About 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 169271535) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID169271535
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cccc(O)c3)CC2)nn1
InChIInChI=1S/C24H20N4O4/c29-19-6-3-4-17(16-19)8-9-18-5-1-2-7-20(18)23(30)28-14-12-27(13-15-28)22-11-10-21(24(31)32)25-26-22/h1-7,10-11,16,29H,12-15H2,(H,31,32)
InChIKeyWFDRRXZOKDNBPI-UHFFFAOYSA-N
XLogP2.24
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272932
6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169273238
6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271189
prop-2-enyl 6-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 169273375
6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850153
[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 69039967
6-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66849794
6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169273175
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109116154
4-[6-(4-phenylpiperazine-1-carbonyl)pyridazin-3-yl]piperazine-1-carbaldehyde
CID 109116803
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
naphthalen-1-yl-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053800

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 169271535) is 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cccc(O)c3)CC2)nn1.
What is the InChIKey of 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is WFDRRXZOKDNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-19-6-3-4-17(16-19)8-9-18-5-1-2-7-20(18)23(30)28-14-12-27(13-15-28)22-11-10-21(24(31)32)25-26-22/h1-7,10-11,16,29H,12-15H2,(H,31,32).
What are the key properties of 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 169271535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).