6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one

C21H18F3N7O3 — CID 129066684

IUPAC6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCCOc1cc(OC(F)(F)F)cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C21H18F3N7O3/c1-3-33-14-6-13(7-15(8-14)34-21(22,23)24)31-18(32)5-4-16(29-31)19-20(25)26-10-17(28-19)12-9-27-30(2)11-12/h4-11H,3H2,1-2H3,(H2,25,26)
InChIKeyJAIHEOQCHWBNAM-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.97
Rot. Bonds6

About 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one

6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one (PubChem CID 129066684) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one
PubChem CID129066684
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCCOc1cc(OC(F)(F)F)cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C21H18F3N7O3/c1-3-33-14-6-13(7-15(8-14)34-21(22,23)24)31-18(32)5-4-16(29-31)19-20(25)26-10-17(28-19)12-9-27-30(2)11-12/h4-11H,3H2,1-2H3,(H2,25,26)
InChIKeyJAIHEOQCHWBNAM-UHFFFAOYSA-N
XLogP2.97
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one (CID 129066684) is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one is CCOc1cc(OC(F)(F)F)cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)c1.
What is the InChIKey of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one?
The InChIKey is JAIHEOQCHWBNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-3-33-14-6-13(7-15(8-14)34-21(22,23)24)31-18(32)5-4-16(29-31)19-20(25)26-10-17(28-19)12-9-27-30(2)11-12/h4-11H,3H2,1-2H3,(H2,25,26).
What are the key properties of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one?
6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one has a molecular weight of 473.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-ethoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 129066684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).