4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

C17H17ClF3N3O2 — CID 168963829

IUPAC4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17ClF3N3O2/c18-15-14(22-8-11-2-1-7-26-10-11)9-23-24(16(15)25)13-5-3-12(4-6-13)17(19,20)21/h3-6,9,11,22H,1-2,7-8,10H2/t11-/m1/s1
InChIKeyWOAPOJBVNNHIEF-LLVKDONJSA-N
MW387.79 g/mol
LogP3.74
Rot. Bonds4

About 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 168963829) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID168963829
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Name4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17ClF3N3O2/c18-15-14(22-8-11-2-1-7-26-10-11)9-23-24(16(15)25)13-5-3-12(4-6-13)17(19,20)21/h3-6,9,11,22H,1-2,7-8,10H2/t11-/m1/s1
InChIKeyWOAPOJBVNNHIEF-LLVKDONJSA-N
XLogP3.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962902
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964123
4-chloro-2-isoquinolin-6-yl-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964067
4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
CID 168963060
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963531
4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane
CID 168964040
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (CID 168963829) is 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is O=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is WOAPOJBVNNHIEF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c18-15-14(22-8-11-2-1-7-26-10-11)9-23-24(16(15)25)13-5-3-12(4-6-13)17(19,20)21/h3-6,9,11,22H,1-2,7-8,10H2/t11-/m1/s1.
What are the key properties of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 387.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 168963829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).