4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C21H17ClF3N3O3 — CID 112839885

IUPAC4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccc3c(c2)OCCO3)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O3/c22-19-16(26-7-6-13-4-5-17-18(10-13)31-9-8-30-17)12-27-28(20(19)29)15-3-1-2-14(11-15)21(23,24)25/h1-5,10-12,26H,6-9H2
InChIKeyBIXQFAFRXVFSTA-UHFFFAOYSA-N
MW451.83 g/mol
LogP4.33
Rot. Bonds5

About 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 112839885) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID112839885
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccc3c(c2)OCCO3)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O3/c22-19-16(26-7-6-13-4-5-17-18(10-13)31-9-8-30-17)12-27-28(20(19)29)15-3-1-2-14(11-15)21(23,24)25/h1-5,10-12,26H,6-9H2
InChIKeyBIXQFAFRXVFSTA-UHFFFAOYSA-N
XLogP4.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-phenylpyridazin-3-one
CID 9113184
2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
CID 39963678
4-chloro-5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133454205
4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133445252
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
CID 133286941
4-chloro-5-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133306073
4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133434647
4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133430497
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32937999
5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55830118
3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
CID 104833960

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 112839885) is 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is O=c1c(Cl)c(NCCc2ccc3c(c2)OCCO3)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is BIXQFAFRXVFSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-19-16(26-7-6-13-4-5-17-18(10-13)31-9-8-30-17)12-27-28(20(19)29)15-3-1-2-14(11-15)21(23,24)25/h1-5,10-12,26H,6-9H2.
What are the key properties of 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 451.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 112839885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).