4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one

C19H19ClN6O3S — CID 133476465

IUPAC4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
SMILESCC(c1nccs1)N1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C19H19ClN6O3S/c1-13(18-21-6-11-30-18)23-7-9-24(10-8-23)16-12-22-25(19(27)17(16)20)14-2-4-15(5-3-14)26(28)29/h2-6,11-13H,7-10H2,1H3
InChIKeyHQCPWBNLFINHQV-UHFFFAOYSA-N
MW446.92 g/mol
LogP3.13
Rot. Bonds5

About 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one

4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 133476465) has the molecular formula C19H19ClN6O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
PubChem CID133476465
Molecular FormulaC19H19ClN6O3S
Molecular Weight446.92 g/mol
Exact Mass446.09
IUPAC Name4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
SMILESCC(c1nccs1)N1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C19H19ClN6O3S/c1-13(18-21-6-11-30-18)23-7-9-24(10-8-23)16-12-22-25(19(27)17(16)20)14-2-4-15(5-3-14)26(28)29/h2-6,11-13H,7-10H2,1H3
InChIKeyHQCPWBNLFINHQV-UHFFFAOYSA-N
XLogP3.13
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476612
4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133395840
4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283944
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
CID 122051215
4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
CID 133476408
5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133476732
4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 55681109
4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
CID 133283365
2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476609

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one (CID 133476465) is 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one is CC(c1nccs1)N1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is HQCPWBNLFINHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3S/c1-13(18-21-6-11-30-18)23-7-9-24(10-8-23)16-12-22-25(19(27)17(16)20)14-2-4-15(5-3-14)26(28)29/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 446.92 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133476465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).