6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one

C23H22F3N7O4 — CID 129066714

IUPAC6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(CC(O)CC(F)(F)F)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C23H22F3N7O4/c1-36-16-5-14(6-17(7-16)37-2)33-20(35)4-3-18(31-33)21-22(27)28-10-19(30-21)13-9-29-32(11-13)12-15(34)8-23(24,25)26/h3-7,9-11,15,34H,8,12H2,1-2H3,(H2,27,28)
InChIKeyODVWBADYBXDOHC-UHFFFAOYSA-N
MW517.47 g/mol
LogP2.47
Rot. Bonds8

About 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one

6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129066714) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
PubChem CID129066714
Molecular FormulaC23H22F3N7O4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC Name6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(CC(O)CC(F)(F)F)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C23H22F3N7O4/c1-36-16-5-14(6-17(7-16)37-2)33-20(35)4-3-18(31-33)21-22(27)28-10-19(30-21)13-9-29-32(11-13)12-15(34)8-23(24,25)26/h3-7,9-11,15,34H,8,12H2,1-2H3,(H2,27,28)
InChIKeyODVWBADYBXDOHC-UHFFFAOYSA-N
XLogP2.47
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (CID 129066714) is 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is COc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(CC(O)CC(F)(F)F)c4)cnc3N)ccc2=O)c1.
What is the InChIKey of 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is ODVWBADYBXDOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O4/c1-36-16-5-14(6-17(7-16)37-2)33-20(35)4-3-18(31-33)21-22(27)28-10-19(30-21)13-9-29-32(11-13)12-15(34)8-23(24,25)26/h3-7,9-11,15,34H,8,12H2,1-2H3,(H2,27,28).
What are the key properties of 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 517.47 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129066714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).