4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride

C18H23ClF3N3O2 — CID 162332338

IUPAC4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
SMILESCC(C)Cn1nc(-c2ccc(C(F)(F)F)cc2)c(CCO)c(CN)c1=O.Cl
InChIInChI=1S/C18H22F3N3O2.ClH/c1-11(2)10-24-17(26)15(9-22)14(7-8-25)16(23-24)12-3-5-13(6-4-12)18(19,20)21;/h3-6,11,25H,7-10,22H2,1-2H3;1H
InChIKeyKZHQJIWHDBSEJF-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.00
Rot. Bonds6

About 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride

4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride (PubChem CID 162332338) has the molecular formula C18H23ClF3N3O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
PubChem CID162332338
Molecular FormulaC18H23ClF3N3O2
Molecular Weight405.85 g/mol
Exact Mass405.14
IUPAC Name4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
SMILESCC(C)Cn1nc(-c2ccc(C(F)(F)F)cc2)c(CCO)c(CN)c1=O.Cl
InChIInChI=1S/C18H22F3N3O2.ClH/c1-11(2)10-24-17(26)15(9-22)14(7-8-25)16(23-24)12-3-5-13(6-4-12)18(19,20)21;/h3-6,11,25H,7-10,22H2,1-2H3;1H
InChIKeyKZHQJIWHDBSEJF-UHFFFAOYSA-N
XLogP3.00
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
The IUPAC name of 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride (CID 162332338) is 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride is CC(C)Cn1nc(-c2ccc(C(F)(F)F)cc2)c(CCO)c(CN)c1=O.Cl.
What is the InChIKey of 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
The InChIKey is KZHQJIWHDBSEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2.ClH/c1-11(2)10-24-17(26)15(9-22)14(7-8-25)16(23-24)12-3-5-13(6-4-12)18(19,20)21;/h3-6,11,25H,7-10,22H2,1-2H3;1H.
What are the key properties of 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride has a molecular weight of 405.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride is sourced from PubChem (CID 162332338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).