1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one

C10H11F3N4O — CID 102501411

IUPAC1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)(C)n1ncc2c(C(F)(F)F)n[nH]c(=O)c21
InChIInChI=1S/C10H11F3N4O/c1-9(2,3)17-6-5(4-14-17)7(10(11,12)13)15-16-8(6)18/h4H,1-3H3,(H,16,18)
InChIKeyFDMLNIIACUUBSU-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.89
Rot. Bonds

About 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one

1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 102501411) has the molecular formula C10H11F3N4O and a molecular weight of 260.22 g/mol. Its IUPAC name is 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one
PubChem CID102501411
Molecular FormulaC10H11F3N4O
Molecular Weight260.22 g/mol
Exact Mass260.09
IUPAC Name1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)(C)n1ncc2c(C(F)(F)F)n[nH]c(=O)c21
InChIInChI=1S/C10H11F3N4O/c1-9(2,3)17-6-5(4-14-17)7(10(11,12)13)15-16-8(6)18/h4H,1-3H3,(H,16,18)
InChIKeyFDMLNIIACUUBSU-UHFFFAOYSA-N
XLogP1.89
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 102501411) is 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one is CC(C)(C)n1ncc2c(C(F)(F)F)n[nH]c(=O)c21.
What is the InChIKey of 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is FDMLNIIACUUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O/c1-9(2,3)17-6-5(4-14-17)7(10(11,12)13)15-16-8(6)18/h4H,1-3H3,(H,16,18).
What are the key properties of 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 260.22 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 102501411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).