6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide

C25H25N5O4S — CID 169271189

IUPAC6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cccc(O)c3)CC2)nn1
InChIInChI=1S/C25H25N5O4S/c1-35(33,34)28-25(32)23-11-12-24(27-26-23)30-15-13-29(14-16-30)18-21-7-3-2-6-20(21)10-9-19-5-4-8-22(31)17-19/h2-8,11-12,17,31H,13-16,18H2,1H3,(H,28,32)
InChIKeyHXQVTRIJJUGHRF-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.59
Rot. Bonds5

About 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide

6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide (PubChem CID 169271189) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
PubChem CID169271189
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cccc(O)c3)CC2)nn1
InChIInChI=1S/C25H25N5O4S/c1-35(33,34)28-25(32)23-11-12-24(27-26-23)30-15-13-29(14-16-30)18-21-7-3-2-6-20(21)10-9-19-5-4-8-22(31)17-19/h2-8,11-12,17,31H,13-16,18H2,1H3,(H,28,32)
InChIKeyHXQVTRIJJUGHRF-UHFFFAOYSA-N
XLogP1.59
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide with MolForge

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Related Compounds

N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272219
6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169271005
6-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271787
4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169270980
6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169271535
N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272710
N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 169271267
4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064464
N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 169271098
N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272932
6-[4-[4-(3-hydroxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271979
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide (CID 169271189) is 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide is CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cccc(O)c3)CC2)nn1.
What is the InChIKey of 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
The InChIKey is HXQVTRIJJUGHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-35(33,34)28-25(32)23-11-12-24(27-26-23)30-15-13-29(14-16-30)18-21-7-3-2-6-20(21)10-9-19-5-4-8-22(31)17-19/h2-8,11-12,17,31H,13-16,18H2,1H3,(H,28,32).
What are the key properties of 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169271189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).