4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one

C20H17Cl2N3O3 — CID 133286941

IUPAC4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc3c(c2)OCCCO3)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O3/c21-14-3-5-15(6-4-14)25-20(26)19(22)16(12-24-25)23-11-13-2-7-17-18(10-13)28-9-1-8-27-17/h2-7,10,12,23H,1,8-9,11H2
InChIKeyHQAWJPBRZDMSSG-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.31
Rot. Bonds4

About 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one

4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one (PubChem CID 133286941) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
PubChem CID133286941
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc3c(c2)OCCCO3)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O3/c21-14-3-5-15(6-4-14)25-20(26)19(22)16(12-24-25)23-11-13-2-7-17-18(10-13)28-9-1-8-27-17/h2-7,10,12,23H,1,8-9,11H2
InChIKeyHQAWJPBRZDMSSG-UHFFFAOYSA-N
XLogP4.31
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.31
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
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-2-(4-chlorophenyl)-5-(2-cyclopropylethylamino)pyridazin-3-one
CID 133324274
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-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one
CID 55830941
4-chloro-2-(4-chlorophenyl)-5-[[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridazin-3-one
CID 133306790
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
CID 133286987
4-chloro-5-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]-2-phenylpyridazin-3-one
CID 133471935
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-2-(4-chlorophenyl)-5-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridazin-3-one
CID 133323547
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
CID 46337475

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one (CID 133286941) is 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one is O=c1c(Cl)c(NCc2ccc3c(c2)OCCCO3)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one?
The InChIKey is HQAWJPBRZDMSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c21-14-3-5-15(6-4-14)25-20(26)19(22)16(12-24-25)23-11-13-2-7-17-18(10-13)28-9-1-8-27-17/h2-7,10,12,23H,1,8-9,11H2.
What are the key properties of 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one?
4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one has a molecular weight of 418.28 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 133286941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).