4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one

C21H24ClN4O2+ — CID 9195369

IUPAC4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H](c2ccco2)[NH+]2CCCCC2)cnn1-c1ccccc1
InChIInChI=1S/C21H23ClN4O2/c22-20-17(14-24-26(21(20)27)16-8-3-1-4-9-16)23-15-18(19-10-7-13-28-19)25-11-5-2-6-12-25/h1,3-4,7-10,13-14,18,23H,2,5-6,11-12,15H2/p+1/t18-/m1/s1
InChIKeyAWUHBOPDBUGNHK-GOSISDBHSA-O
MW399.90 g/mol
LogP2.70
Rot. Bonds6

About 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one

4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one (PubChem CID 9195369) has the molecular formula C21H24ClN4O2+ and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one
PubChem CID9195369
Molecular FormulaC21H24ClN4O2+
Molecular Weight399.90 g/mol
Exact Mass399.16
IUPAC Name4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H](c2ccco2)[NH+]2CCCCC2)cnn1-c1ccccc1
InChIInChI=1S/C21H23ClN4O2/c22-20-17(14-24-26(21(20)27)16-8-3-1-4-9-16)23-15-18(19-10-7-13-28-19)25-11-5-2-6-12-25/h1,3-4,7-10,13-14,18,23H,2,5-6,11-12,15H2/p+1/t18-/m1/s1
InChIKeyAWUHBOPDBUGNHK-GOSISDBHSA-O
XLogP2.70
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-5-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-phenylpyridazin-3-one
CID 9195368
4-chloro-2-(3-chloro-4-methylphenyl)-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]pyridazin-3-one
CID 56584883
[1-[[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]methyl]cyclohexyl]-dimethylazanium
CID 9194978
4-chloro-5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-phenylpyridazin-3-one
CID 18084796
4-chloro-5-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-2-phenylpyridazin-3-one
CID 9340704
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-phenylpyridazin-3-one
CID 9113184
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,2-diphenylacetamide
CID 2470246
4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one
CID 55830941
4-chloro-2-(4-chlorophenyl)-5-[[1-(furan-2-yl)-3-hydroxypropyl]amino]pyridazin-3-one
CID 133490811
4-[[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430645
4-chloro-5-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one (CID 9195369) is 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one is O=c1c(Cl)c(NC[C@H](c2ccco2)[NH+]2CCCCC2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one?
The InChIKey is AWUHBOPDBUGNHK-GOSISDBHSA-O. The full InChI is InChI=1S/C21H23ClN4O2/c22-20-17(14-24-26(21(20)27)16-8-3-1-4-9-16)23-15-18(19-10-7-13-28-19)25-11-5-2-6-12-25/h1,3-4,7-10,13-14,18,23H,2,5-6,11-12,15H2/p+1/t18-/m1/s1.
What are the key properties of 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one?
4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one has a molecular weight of 399.90 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-2-phenylpyridazin-3-one is sourced from PubChem (CID 9195369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).