3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one

C17H11F3N6O — CID 6539380

IUPAC3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one
SMILESO=c1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2[nH]1
InChIInChI=1S/C17H11F3N6O/c18-17(19,20)10-2-1-3-11(8-10)23-16-21-7-6-13(24-16)12-9-22-26-14(12)4-5-15(27)25-26/h1-9H,(H,25,27)(H,21,23,24)
InChIKeyFEQLPEIKSCUTRT-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.24
Rot. Bonds3

About 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one

3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one (PubChem CID 6539380) has the molecular formula C17H11F3N6O and a molecular weight of 372.31 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one
PubChem CID6539380
Molecular FormulaC17H11F3N6O
Molecular Weight372.31 g/mol
Exact Mass372.09
IUPAC Name3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one
SMILESO=c1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2[nH]1
InChIInChI=1S/C17H11F3N6O/c18-17(19,20)10-2-1-3-11(8-10)23-16-21-7-6-13(24-16)12-9-22-26-14(12)4-5-15(27)25-26/h1-9H,(H,25,27)(H,21,23,24)
InChIKeyFEQLPEIKSCUTRT-UHFFFAOYSA-N
XLogP3.24
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one?
The IUPAC name of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one (CID 6539380) is 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one is O=c1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2[nH]1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one?
The InChIKey is FEQLPEIKSCUTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O/c18-17(19,20)10-2-1-3-11(8-10)23-16-21-7-6-13(24-16)12-9-22-26-14(12)4-5-15(27)25-26/h1-9H,(H,25,27)(H,21,23,24).
What are the key properties of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one?
3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one has a molecular weight of 372.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-7H-pyrazolo[1,5-b]pyridazin-6-one is sourced from PubChem (CID 6539380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).