2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C26H29ClN4O2 — CID 157442553

IUPAC2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCc1cc(OCCCCc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1Cl
InChIInChI=1S/C26H29ClN4O2/c1-17-15-20(12-13-21(17)27)33-14-6-5-7-22-28-25(29-23-16-24(32)30-31(22)23)18-8-10-19(11-9-18)26(2,3)4/h8-13,15-16H,5-7,14H2,1-4H3,(H,30,32)
InChIKeyUZDDBAACSUGLDR-UHFFFAOYSA-N
MW465.00 g/mol
LogP5.75
Rot. Bonds7

About 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 157442553) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID157442553
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCc1cc(OCCCCc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1Cl
InChIInChI=1S/C26H29ClN4O2/c1-17-15-20(12-13-21(17)27)33-14-6-5-7-22-28-25(29-23-16-24(32)30-31(22)23)18-8-10-19(11-9-18)26(2,3)4/h8-13,15-16H,5-7,14H2,1-4H3,(H,30,32)
InChIKeyUZDDBAACSUGLDR-UHFFFAOYSA-N
XLogP5.75
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 134603529
2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 134603512
2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 140876442
2-(4-tert-butylphenyl)-4-[6-(4-chloro-3-methylphenoxy)-1-hydroxyhexan-3-yl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[3-(4-chloro-3-methylphenoxy)propyl-[3-(dimethylamino)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-(5-cyclohexyl-3-fluoropentyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[2-[cyclohexyl(methyl)amino]ethylamino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[[[2-(4-tert-butylphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzonitrile;2-(4-tert-butylphenyl)-4-(2-piperidin-1-ylethylamino)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 158131237
4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942333
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981501
[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate
CID 18676242
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987436
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-[2-(3,4-dichlorophenoxy)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20571018
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 157442553) is 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is Cc1cc(OCCCCc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is UZDDBAACSUGLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-17-15-20(12-13-21(17)27)33-14-6-5-7-22-28-25(29-23-16-24(32)30-31(22)23)18-8-10-19(11-9-18)26(2,3)4/h8-13,15-16H,5-7,14H2,1-4H3,(H,30,32).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 465.00 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 157442553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).