6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride

C21H31ClFN3O — CID 67213599

IUPAC6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride
SMILESCc1cc(C2=CC(C)(N3CCCCC3)C(=O)N(CC(C)C)N2)ccc1F.Cl
InChIInChI=1S/C21H30FN3O.ClH/c1-15(2)14-25-20(26)21(4,24-10-6-5-7-11-24)13-19(23-25)17-8-9-18(22)16(3)12-17;/h8-9,12-13,15,23H,5-7,10-11,14H2,1-4H3;1H
InChIKeyVZURLKGYCSDWQZ-UHFFFAOYSA-N
MW395.95 g/mol
LogP4.14
Rot. Bonds4

About 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride

6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride (PubChem CID 67213599) has the molecular formula C21H31ClFN3O and a molecular weight of 395.95 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride
PubChem CID67213599
Molecular FormulaC21H31ClFN3O
Molecular Weight395.95 g/mol
Exact Mass395.21
IUPAC Name6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride
SMILESCc1cc(C2=CC(C)(N3CCCCC3)C(=O)N(CC(C)C)N2)ccc1F.Cl
InChIInChI=1S/C21H30FN3O.ClH/c1-15(2)14-25-20(26)21(4,24-10-6-5-7-11-24)13-19(23-25)17-8-9-18(22)16(3)12-17;/h8-9,12-13,15,23H,5-7,10-11,14H2,1-4H3;1H
InChIKeyVZURLKGYCSDWQZ-UHFFFAOYSA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.95
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride?
The IUPAC name of 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride (CID 67213599) is 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride.
What is the SMILES notation for 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride?
The canonical SMILES for 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride is Cc1cc(C2=CC(C)(N3CCCCC3)C(=O)N(CC(C)C)N2)ccc1F.Cl.
What is the InChIKey of 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride?
The InChIKey is VZURLKGYCSDWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O.ClH/c1-15(2)14-25-20(26)21(4,24-10-6-5-7-11-24)13-19(23-25)17-8-9-18(22)16(3)12-17;/h8-9,12-13,15,23H,5-7,10-11,14H2,1-4H3;1H.
What are the key properties of 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride?
6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride has a molecular weight of 395.95 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methylphenyl)-4-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-1H-pyridazin-3-one;hydrochloride is sourced from PubChem (CID 67213599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).