4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C22H20ClF3N4O3 — CID 55470748

IUPAC4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCCN(CC1COc2ccccc2O1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C22H20ClF3N4O3/c1-2-9-29(12-15-13-32-17-5-3-4-6-18(17)33-15)16-11-28-30(21(31)20(16)23)19-8-7-14(10-27-19)22(24,25)26/h3-8,10-11,15H,2,9,12-13H2,1H3
InChIKeyWQQJFOMIFJNFDR-UHFFFAOYSA-N
MW480.87 g/mol
LogP4.36
Rot. Bonds6

About 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 55470748) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID55470748
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCCN(CC1COc2ccccc2O1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C22H20ClF3N4O3/c1-2-9-29(12-15-13-32-17-5-3-4-6-18(17)33-15)16-11-28-30(21(31)20(16)23)19-8-7-14(10-27-19)22(24,25)26/h3-8,10-11,15H,2,9,12-13H2,1H3
InChIKeyWQQJFOMIFJNFDR-UHFFFAOYSA-N
XLogP4.36
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one
CID 9195293
4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 25470822
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55510489
4-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]-N-methylbenzamide
CID 26448084
4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60503092
tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate
CID 167984865
4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60504252
4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133357243
4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 96529577
4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133285388
4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 25354922
N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 31666771

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 55470748) is 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CCCN(CC1COc2ccccc2O1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is WQQJFOMIFJNFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-2-9-29(12-15-13-32-17-5-3-4-6-18(17)33-15)16-11-28-30(21(31)20(16)23)19-8-7-14(10-27-19)22(24,25)26/h3-8,10-11,15H,2,9,12-13H2,1H3.
What are the key properties of 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 480.87 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 55470748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).