N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C11H9F4N7 — CID 133428865

IUPACN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)Cn1ccc(Nc2ccc3nnc(C(F)F)n3n2)n1
InChIInChI=1S/C11H9F4N7/c12-6(13)5-21-4-3-8(19-21)16-7-1-2-9-17-18-11(10(14)15)22(9)20-7/h1-4,6,10H,5H2,(H,16,19,20)
InChIKeyBBQKJLPWPBLCBS-UHFFFAOYSA-N
MW315.23 g/mol
LogP2.27
Rot. Bonds5

About N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133428865) has the molecular formula C11H9F4N7 and a molecular weight of 315.23 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133428865
Molecular FormulaC11H9F4N7
Molecular Weight315.23 g/mol
Exact Mass315.09
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)Cn1ccc(Nc2ccc3nnc(C(F)F)n3n2)n1
InChIInChI=1S/C11H9F4N7/c12-6(13)5-21-4-3-8(19-21)16-7-1-2-9-17-18-11(10(14)15)22(9)20-7/h1-4,6,10H,5H2,(H,16,19,20)
InChIKeyBBQKJLPWPBLCBS-UHFFFAOYSA-N
XLogP2.27
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133428865) is N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)Cn1ccc(Nc2ccc3nnc(C(F)F)n3n2)n1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BBQKJLPWPBLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N7/c12-6(13)5-21-4-3-8(19-21)16-7-1-2-9-17-18-11(10(14)15)22(9)20-7/h1-4,6,10H,5H2,(H,16,19,20).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 315.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133428865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).