4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one

C12H10ClN3O3 — CID 47357827

IUPAC4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2cccc3c2OCO3)c1Cl
InChIInChI=1S/C12H10ClN3O3/c13-10-8(5-15-16-12(10)17)14-4-7-2-1-3-9-11(7)19-6-18-9/h1-3,5H,4,6H2,(H2,14,16,17)
InChIKeyCQHYRQVVUMNMFD-UHFFFAOYSA-N
MW279.68 g/mol
LogP1.76
Rot. Bonds3

About 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one

4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one (PubChem CID 47357827) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one
PubChem CID47357827
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2cccc3c2OCO3)c1Cl
InChIInChI=1S/C12H10ClN3O3/c13-10-8(5-15-16-12(10)17)14-4-7-2-1-3-9-11(7)19-6-18-9/h1-3,5H,4,6H2,(H2,14,16,17)
InChIKeyCQHYRQVVUMNMFD-UHFFFAOYSA-N
XLogP1.76
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
CID 51099694
Nip 502
CID 130955
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanamide
CID 4360341
5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one
CID 26045519
5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one
CID 26436703
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 734449
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 947294
4-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 9561627
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one
CID 47078603
5-(1,3-Benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one
CID 49226121
5-(1,3-Benzodioxol-5-ylmethylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 13853975

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one (CID 47357827) is 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(NCc2cccc3c2OCO3)c1Cl.
What is the InChIKey of 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
The InChIKey is CQHYRQVVUMNMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-10-8(5-15-16-12(10)17)14-4-7-2-1-3-9-11(7)19-6-18-9/h1-3,5H,4,6H2,(H2,14,16,17).
What are the key properties of 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one has a molecular weight of 279.68 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 47357827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).