4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one

C19H25F2N3O3 — CID 10177855

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1nc(-c2ccc(F)c(F)c2)cc(CN(CCO)CCO)c1=O
InChIInChI=1S/C19H25F2N3O3/c1-13(2)11-24-19(27)15(12-23(5-7-25)6-8-26)10-18(22-24)14-3-4-16(20)17(21)9-14/h3-4,9-10,13,25-26H,5-8,11-12H2,1-2H3
InChIKeyJKJTXRYFHMSDQN-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.63
Rot. Bonds9

About 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one

4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 10177855) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one
PubChem CID10177855
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1nc(-c2ccc(F)c(F)c2)cc(CN(CCO)CCO)c1=O
InChIInChI=1S/C19H25F2N3O3/c1-13(2)11-24-19(27)15(12-23(5-7-25)6-8-26)10-18(22-24)14-3-4-16(20)17(21)9-14/h3-4,9-10,13,25-26H,5-8,11-12H2,1-2H3
InChIKeyJKJTXRYFHMSDQN-UHFFFAOYSA-N
XLogP1.63
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one (CID 10177855) is 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one is CC(C)Cn1nc(-c2ccc(F)c(F)c2)cc(CN(CCO)CCO)c1=O.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is JKJTXRYFHMSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-13(2)11-24-19(27)15(12-23(5-7-25)6-8-26)10-18(22-24)14-3-4-16(20)17(21)9-14/h3-4,9-10,13,25-26H,5-8,11-12H2,1-2H3.
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one?
4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 381.42 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 10177855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).