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

C20H16F3N7O3 — CID 129057365

IUPAC6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCOc1cc(OC(F)(F)F)cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C20H16F3N7O3/c1-29-10-11(8-26-29)16-9-25-19(24)18(27-16)15-3-4-17(31)30(28-15)12-5-13(32-2)7-14(6-12)33-20(21,22)23/h3-10H,1-2H3,(H2,24,25)
InChIKeyLPHGQGHRAUKWMN-UHFFFAOYSA-N
MW459.39 g/mol
LogP2.58
Rot. Bonds5

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

6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one (PubChem CID 129057365) has the molecular formula C20H16F3N7O3 and a molecular weight of 459.39 g/mol. Its IUPAC name is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one
PubChem CID129057365
Molecular FormulaC20H16F3N7O3
Molecular Weight459.39 g/mol
Exact Mass459.13
IUPAC Name6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCOc1cc(OC(F)(F)F)cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C20H16F3N7O3/c1-29-10-11(8-26-29)16-9-25-19(24)18(27-16)15-3-4-17(31)30(28-15)12-5-13(32-2)7-14(6-12)33-20(21,22)23/h3-10H,1-2H3,(H2,24,25)
InChIKeyLPHGQGHRAUKWMN-UHFFFAOYSA-N
XLogP2.58
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-propan-2-ylethane-1,2-diamine
CID 71558885
N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide
CID 88888572
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]ethane-1,2-diamine
CID 89534049
US10208024, Example 41
CID 129057375
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
CID 155538640
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine
CID 72550097
US10040790, Example 8
CID 86300847
US10040790, Example 9
CID 86300849
US10040790, Example 13
CID 86300995
US10040790, Example 36
CID 86301475
US10040790, Example 47
CID 86301790
US10040790, Example 51
CID 86301793

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one (CID 129057365) is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-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-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one is COc1cc(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-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one?
The InChIKey is LPHGQGHRAUKWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3/c1-29-10-11(8-26-29)16-9-25-19(24)18(27-16)15-3-4-17(31)30(28-15)12-5-13(32-2)7-14(6-12)33-20(21,22)23/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-(trifluoromethoxy)phenyl]pyridazin-3-one?
6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-[3-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one has a molecular weight of 459.39 g/mol, XLogP of 2.58, 5 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-methoxy-5-(trifluoromethoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 129057365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).