4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine

C19H11F6N5 — CID 6538875

IUPAC4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESNc1[nH]nc2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C19H11F6N5/c20-18(21,22)11-5-1-9(2-6-11)13-14-16(26)28-30-17(14)29-27-15(13)10-3-7-12(8-4-10)19(23,24)25/h1-8H,(H3,26,28,29,30)
InChIKeyZOPKPTUBCIMWOZ-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.31
Rot. Bonds2

About 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine

4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine (PubChem CID 6538875) has the molecular formula C19H11F6N5 and a molecular weight of 423.32 g/mol. Its IUPAC name is 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine.

Molecular Properties

Compound Name4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine
PubChem CID6538875
Molecular FormulaC19H11F6N5
Molecular Weight423.32 g/mol
Exact Mass423.09
IUPAC Name4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESNc1[nH]nc2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C19H11F6N5/c20-18(21,22)11-5-1-9(2-6-11)13-14-16(26)28-30-17(14)29-27-15(13)10-3-7-12(8-4-10)19(23,24)25/h1-8H,(H3,26,28,29,30)
InChIKeyZOPKPTUBCIMWOZ-UHFFFAOYSA-N
XLogP5.31
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The IUPAC name of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine (CID 6538875) is 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine.
What is the SMILES notation for 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The canonical SMILES for 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine is Nc1[nH]nc2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The InChIKey is ZOPKPTUBCIMWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5/c20-18(21,22)11-5-1-9(2-6-11)13-14-16(26)28-30-17(14)29-27-15(13)10-3-7-12(8-4-10)19(23,24)25/h1-8H,(H3,26,28,29,30).
What are the key properties of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine?
4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine has a molecular weight of 423.32 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-c]pyridazin-3-amine is sourced from PubChem (CID 6538875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).