3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

C22H22N6O2 — CID 74766527

IUPAC3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCCOc1cnc(-c2cccc([C@@H](C)c3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H22N6O2/c1-4-30-19-12-23-22(24-13-19)17-7-5-6-16(10-17)15(2)21-20(29)8-9-28(26-21)18-11-25-27(3)14-18/h5-15H,4H2,1-3H3/t15-/m1/s1
InChIKeyNYVPNNZMTWLIJF-OAHLLOKOSA-N
MW402.46 g/mol
LogP2.97
Rot. Bonds6

About 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 74766527) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID74766527
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCCOc1cnc(-c2cccc([C@@H](C)c3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H22N6O2/c1-4-30-19-12-23-22(24-13-19)17-7-5-6-16(10-17)15(2)21-20(29)8-9-28(26-21)18-11-25-27(3)14-18/h5-15H,4H2,1-3H3/t15-/m1/s1
InChIKeyNYVPNNZMTWLIJF-OAHLLOKOSA-N
XLogP2.97
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 74766527) is 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CCOc1cnc(-c2cccc([C@@H](C)c3nn(-c4cnn(C)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is NYVPNNZMTWLIJF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-4-30-19-12-23-22(24-13-19)17-7-5-6-16(10-17)15(2)21-20(29)8-9-28(26-21)18-11-25-27(3)14-18/h5-15H,4H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 402.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 74766527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).