4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one

C15H16ClN3O3 — CID 51099694

IUPAC4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(CNc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16ClN3O3/c1-15(2,7-17-10-6-18-19-14(20)13(10)16)9-3-4-11-12(5-9)22-8-21-11/h3-6H,7-8H2,1-2H3,(H2,17,19,20)
InChIKeyRIUNSMSFSBYVPN-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.54
Rot. Bonds4

About 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one

4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one (PubChem CID 51099694) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
PubChem CID51099694
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(CNc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16ClN3O3/c1-15(2,7-17-10-6-18-19-14(20)13(10)16)9-3-4-11-12(5-9)22-8-21-11/h3-6H,7-8H2,1-2H3,(H2,17,19,20)
InChIKeyRIUNSMSFSBYVPN-UHFFFAOYSA-N
XLogP2.54
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one with MolForge

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Related Compounds

4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one
CID 51099695
4-Chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
CID 71940017
Nip 502
CID 130955
4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one
CID 47357827
3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one
CID 100704980
5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one
CID 26436703
5-chloro-4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-1H-pyridazin-6-one
CID 45798165
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 734449
2-(Adamantan-1-YL)-5-{[(2H-1,3-benzodioxol-5-YL)methyl]amino}-4-chloro-2,3-dihydropyridazin-3-one
CID 7418194
4-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 9561627
5-(1,3-Benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one
CID 49226121

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one (CID 51099694) is 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one is CC(C)(CNc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is RIUNSMSFSBYVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-15(2,7-17-10-6-18-19-14(20)13(10)16)9-3-4-11-12(5-9)22-8-21-11/h3-6H,7-8H2,1-2H3,(H2,17,19,20).
What are the key properties of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one?
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 321.76 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 51099694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).