4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol

C20H32ClIN5OPS — CID 155698023

IUPAC4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol
SMILESCC.CCc1ncccc1C(C)N1CCN(c2cnn(PI)c(=O)c2Cl)CC1.CS
InChIInChI=1S/C17H22ClIN5OP.C2H6.CH4S/c1-3-14-13(5-4-6-20-14)12(2)22-7-9-23(10-8-22)15-11-21-24(26-19)17(25)16(15)18;2*1-2/h4-6,11-12,26H,3,7-10H2,1-2H3;1-2H3;2H,1H3
InChIKeyFZWFFIGFMCZREF-UHFFFAOYSA-N
MW583.91 g/mol
LogP5.10
Rot. Bonds5

About 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol

4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol (PubChem CID 155698023) has the molecular formula C20H32ClIN5OPS and a molecular weight of 583.91 g/mol. Its IUPAC name is 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol.

Molecular Properties

Compound Name4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol
PubChem CID155698023
Molecular FormulaC20H32ClIN5OPS
Molecular Weight583.91 g/mol
Exact Mass583.08
IUPAC Name4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol
SMILESCC.CCc1ncccc1C(C)N1CCN(c2cnn(PI)c(=O)c2Cl)CC1.CS
InChIInChI=1S/C17H22ClIN5OP.C2H6.CH4S/c1-3-14-13(5-4-6-20-14)12(2)22-7-9-23(10-8-22)15-11-21-24(26-19)17(25)16(15)18;2*1-2/h4-6,11-12,26H,3,7-10H2,1-2H3;1-2H3;2H,1H3
InChIKeyFZWFFIGFMCZREF-UHFFFAOYSA-N
XLogP5.10
TPSA54.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 164771779
4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane
CID 142547117
4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 167068745
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138484033
4-chloro-5-[(2R)-2-methyl-4-[1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138483907
5-[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 46551330
4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one
CID 142546808
4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one
CID 138483908
5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472244
4-chloro-2-phenyl-5-[4-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
CID 41189361
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 55387328
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]phenol
CID 8528818

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol?
The IUPAC name of 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol (CID 155698023) is 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol.
What is the SMILES notation for 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol?
The canonical SMILES for 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol is CC.CCc1ncccc1C(C)N1CCN(c2cnn(PI)c(=O)c2Cl)CC1.CS.
What is the InChIKey of 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol?
The InChIKey is FZWFFIGFMCZREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClIN5OP.C2H6.CH4S/c1-3-14-13(5-4-6-20-14)12(2)22-7-9-23(10-8-22)15-11-21-24(26-19)17(25)16(15)18;2*1-2/h4-6,11-12,26H,3,7-10H2,1-2H3;1-2H3;2H,1H3.
What are the key properties of 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol?
4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol has a molecular weight of 583.91 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol is sourced from PubChem (CID 155698023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).