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

C20H16F3N7O2 — CID 129066685

IUPAC6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCOc1cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N7O2/c1-29-10-11(8-26-29)16-9-25-19(24)18(27-16)15-3-4-17(31)30(28-15)13-5-12(20(21,22)23)6-14(7-13)32-2/h3-10H,1-2H3,(H2,24,25)
InChIKeyCXTAUXMVPFRKNN-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.70
Rot. Bonds4

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

6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 129066685) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID129066685
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCOc1cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N7O2/c1-29-10-11(8-26-29)16-9-25-19(24)18(27-16)15-3-4-17(31)30(28-15)13-5-12(20(21,22)23)6-14(7-13)32-2/h3-10H,1-2H3,(H2,24,25)
InChIKeyCXTAUXMVPFRKNN-UHFFFAOYSA-N
XLogP2.70
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 9803699
US10208024, Example 41
CID 129057375
N-[3-[4-[1-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 44290412
1-[3-[6-(1-Methylpyrazol-4-yl)pyrazin-2-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122183086
N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 56836860
US10208024, Example 40
CID 129057304
US10208024, Example 42
CID 129057306
US10208024, Example 8
CID 129057365
US10208024, Example 34
CID 129057390
US10208024, Example 35
CID 129057396
US10208024, Example 82
CID 129057405
US10208024, Example 36
CID 129066675

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one (CID 129066685) is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one is COc1cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is CXTAUXMVPFRKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-29-10-11(8-26-29)16-9-25-19(24)18(27-16)15-3-4-17(31)30(28-15)13-5-12(20(21,22)23)6-14(7-13)32-2/h3-10H,1-2H3,(H2,24,25).
What are the key properties of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one?
6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 443.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxy-5-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 129066685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).