oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride

C20H14Cl4N6O5 — CID 159502473

IUPACoxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
SMILESO=C(Cl)C(=O)Cl.O=C(Cl)c1c[nH][n+](-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1.[Cl-]
InChIInChI=1S/C9H6ClN3O.C9H7N3O2.C2Cl2O2.ClH/c10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8;3-1(5)2(4)6;/h1-6H;1-6H,(H,13,14);;1H
InChIKeyRPJFTSNDBWUEID-UHFFFAOYSA-N
MW560.18 g/mol
LogP-0.45
Rot. Bonds5

About oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride

oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride (PubChem CID 159502473) has the molecular formula C20H14Cl4N6O5 and a molecular weight of 560.18 g/mol. Its IUPAC name is oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride.

Molecular Properties

Compound Nameoxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
PubChem CID159502473
Molecular FormulaC20H14Cl4N6O5
Molecular Weight560.18 g/mol
Exact Mass557.98
IUPAC Nameoxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
SMILESO=C(Cl)C(=O)Cl.O=C(Cl)c1c[nH][n+](-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1.[Cl-]
InChIInChI=1S/C9H6ClN3O.C9H7N3O2.C2Cl2O2.ClH/c10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8;3-1(5)2(4)6;/h1-6H;1-6H,(H,13,14);;1H
InChIKeyRPJFTSNDBWUEID-UHFFFAOYSA-N
XLogP-0.45
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride
CID 158065703
N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 158663377
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
1-Pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160900879
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 161022137
N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 161405944
3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid;5-methyl-2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;oxalyl dichloride;chloride
CID 161883829
4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate
CID 162010450

Frequently Asked Questions

What is the IUPAC name of oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride?
The IUPAC name of oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride (CID 159502473) is oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride.
What is the SMILES notation for oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride?
The canonical SMILES for oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride is O=C(Cl)C(=O)Cl.O=C(Cl)c1c[nH][n+](-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1.[Cl-].
What is the InChIKey of oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride?
The InChIKey is RPJFTSNDBWUEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O.C9H7N3O2.C2Cl2O2.ClH/c10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8;3-1(5)2(4)6;/h1-6H;1-6H,(H,13,14);;1H.
What are the key properties of oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride?
oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride has a molecular weight of 560.18 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride is sourced from PubChem (CID 159502473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).