1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone

C21H15N5O3S — CID 16822560

IUPAC1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O3S/c27-20(16-4-8-18(9-5-16)26(28)29)14-30-21-11-10-19(23-24-21)15-2-6-17(7-3-15)25-13-1-12-22-25/h1-13H,14H2
InChIKeyQHBUHRXWYSIXIM-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.21
Rot. Bonds7

About 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone

1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone (PubChem CID 16822560) has the molecular formula C21H15N5O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
PubChem CID16822560
Molecular FormulaC21H15N5O3S
Molecular Weight417.45 g/mol
Exact Mass417.09
IUPAC Name1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O3S/c27-20(16-4-8-18(9-5-16)26(28)29)14-30-21-11-10-19(23-24-21)15-2-6-17(7-3-15)25-13-1-12-22-25/h1-13H,14H2
InChIKeyQHBUHRXWYSIXIM-UHFFFAOYSA-N
XLogP4.21
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699377
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
CID 7222632
2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 121031351
N-(2-methylphenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7519599
2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16822557
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7519631
N-(2-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7672535
ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 41006015
N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8699366
1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 7672559
1-(4-fluorophenyl)-2-[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 7205889

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone (CID 16822560) is 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone is O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is QHBUHRXWYSIXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S/c27-20(16-4-8-18(9-5-16)26(28)29)14-30-21-11-10-19(23-24-21)15-2-6-17(7-3-15)25-13-1-12-22-25/h1-13H,14H2.
What are the key properties of 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone?
1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 417.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 16822560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).