ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate

C15H17F2N7O2 — CID 133443916

IUPACethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(Nc2ccc3nnc(C(F)F)n3n2)cn1
InChIInChI=1S/C15H17F2N7O2/c1-4-26-14(25)15(2,3)23-8-9(7-18-23)19-10-5-6-11-20-21-13(12(16)17)24(11)22-10/h5-8,12H,4H2,1-3H3,(H,19,22)
InChIKeyYISQEQXXXLITQN-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate

ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate (PubChem CID 133443916) has the molecular formula C15H17F2N7O2 and a molecular weight of 365.34 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate
PubChem CID133443916
Molecular FormulaC15H17F2N7O2
Molecular Weight365.34 g/mol
Exact Mass365.14
IUPAC Nameethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(Nc2ccc3nnc(C(F)F)n3n2)cn1
InChIInChI=1S/C15H17F2N7O2/c1-4-26-14(25)15(2,3)23-8-9(7-18-23)19-10-5-6-11-20-21-13(12(16)17)24(11)22-10/h5-8,12H,4H2,1-3H3,(H,19,22)
InChIKeyYISQEQXXXLITQN-UHFFFAOYSA-N
XLogP2.30
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate (CID 133443916) is ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(Nc2ccc3nnc(C(F)F)n3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is YISQEQXXXLITQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N7O2/c1-4-26-14(25)15(2,3)23-8-9(7-18-23)19-10-5-6-11-20-21-13(12(16)17)24(11)22-10/h5-8,12H,4H2,1-3H3,(H,19,22).
What are the key properties of ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate?
ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 365.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 133443916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).