5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one

C22H21FN4O — CID 53331767

IUPAC5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCC(C)(C)c1ccc(Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1
InChIInChI=1S/C22H21FN4O/c1-22(2,3)17-8-4-15(5-9-17)13-26-21(28)20-12-19(25-27(20)14-24-26)16-6-10-18(23)11-7-16/h4-12,14H,13H2,1-3H3
InChIKeyVDDIRTUBNNAMQN-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.04
Rot. Bonds3

About 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one

5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 53331767) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID53331767
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCC(C)(C)c1ccc(Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1
InChIInChI=1S/C22H21FN4O/c1-22(2,3)17-8-4-15(5-9-17)13-26-21(28)20-12-19(25-27(20)14-24-26)16-6-10-18(23)11-7-16/h4-12,14H,13H2,1-3H3
InChIKeyVDDIRTUBNNAMQN-UHFFFAOYSA-N
XLogP4.04
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 53331767) is 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one is CC(C)(C)c1ccc(Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is VDDIRTUBNNAMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-22(2,3)17-8-4-15(5-9-17)13-26-21(28)20-12-19(25-27(20)14-24-26)16-6-10-18(23)11-7-16/h4-12,14H,13H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one?
5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 376.44 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 53331767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).