6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H21F3N8O — CID 59149787

IUPAC6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4ccc(OCCn5cccn5)cc4)CC3)nn12
InChIInChI=1S/C21H21F3N8O/c22-21(23,24)20-27-26-18-6-7-19(28-32(18)20)30-12-10-29(11-13-30)16-2-4-17(5-3-16)33-15-14-31-9-1-8-25-31/h1-9H,10-15H2
InChIKeyCERXFDMNAPMCSW-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.75
Rot. Bonds6

About 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 59149787) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID59149787
Molecular FormulaC21H21F3N8O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4ccc(OCCn5cccn5)cc4)CC3)nn12
InChIInChI=1S/C21H21F3N8O/c22-21(23,24)20-27-26-18-6-7-19(28-32(18)20)30-12-10-29(11-13-30)16-2-4-17(5-3-16)33-15-14-31-9-1-8-25-31/h1-9H,10-15H2
InChIKeyCERXFDMNAPMCSW-UHFFFAOYSA-N
XLogP2.75
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 59149787) is 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCN(c4ccc(OCCn5cccn5)cc4)CC3)nn12.
What is the InChIKey of 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CERXFDMNAPMCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O/c22-21(23,24)20-27-26-18-6-7-19(28-32(18)20)30-12-10-29(11-13-30)16-2-4-17(5-3-16)33-15-14-31-9-1-8-25-31/h1-9H,10-15H2.
What are the key properties of 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 458.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-pyrazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 59149787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).