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

C20H26N4O — CID 157442552

IUPAC2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCCCCc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C20H26N4O/c1-5-6-7-8-16-21-19(22-17-13-18(25)23-24(16)17)14-9-11-15(12-10-14)20(2,3)4/h9-13H,5-8H2,1-4H3,(H,23,25)
InChIKeyYEICKLNFQIGEAK-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.11
Rot. Bonds5

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

2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 157442552) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID157442552
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCCCCc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C20H26N4O/c1-5-6-7-8-16-21-19(22-17-13-18(25)23-24(16)17)14-9-11-15(12-10-14)20(2,3)4/h9-13H,5-8H2,1-4H3,(H,23,25)
InChIKeyYEICKLNFQIGEAK-UHFFFAOYSA-N
XLogP4.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 157442553
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-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 46337803
2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 92724234
3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140771991
1-tert-butyl-4-undecylbenzene
CID 162402478
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
4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol
CID 135804512
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[9-(4-hexylphenyl)-2,7-bis(3-methylpentan-3-yl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine
CID 88941299
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropylacetamide
CID 46337717

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 157442552) is 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is CCCCCc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is YEICKLNFQIGEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-5-6-7-8-16-21-19(22-17-13-18(25)23-24(16)17)14-9-11-15(12-10-14)20(2,3)4/h9-13H,5-8H2,1-4H3,(H,23,25).
What are the key properties of 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 338.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 157442552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).