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

C23H21FN6O — CID 70905822

IUPAC3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(F)c(C3CC3)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C23H21FN6O/c1-14(21-20(31)8-9-30(28-21)18-11-26-29(2)13-18)16-4-3-5-17(10-16)23-25-12-19(24)22(27-23)15-6-7-15/h3-5,8-15H,6-7H2,1-2H3
InChIKeyCBQDWUHZSZNWRY-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.59
Rot. Bonds5

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

3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 70905822) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID70905822
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(F)c(C3CC3)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C23H21FN6O/c1-14(21-20(31)8-9-30(28-21)18-11-26-29(2)13-18)16-4-3-5-17(10-16)23-25-12-19(24)22(27-23)15-6-7-15/h3-5,8-15H,6-7H2,1-2H3
InChIKeyCBQDWUHZSZNWRY-UHFFFAOYSA-N
XLogP3.59
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 70905822) is 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CC(c1cccc(-c2ncc(F)c(C3CC3)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O.
What is the InChIKey of 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is CBQDWUHZSZNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-14(21-20(31)8-9-30(28-21)18-11-26-29(2)13-18)16-4-3-5-17(10-16)23-25-12-19(24)22(27-23)15-6-7-15/h3-5,8-15H,6-7H2,1-2H3.
What are the key properties of 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 416.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 70905822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).