1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride

C20H17Cl3N6O4S — CID 160538581

IUPAC1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride
SMILESCn1nc(-c2cccnc2)cc1C(=O)Cl.Cn1nc(-c2cccnc2)cc1C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C10H8ClN3O.C10H9N3O2.Cl2OS/c1-14-9(10(11)15)5-8(13-14)7-3-2-4-12-6-7;1-13-9(10(14)15)5-8(12-13)7-3-2-4-11-6-7;1-4(2)3/h2-6H,1H3;2-6H,1H3,(H,14,15);
InChIKeyQWMAOGGNSFQVEI-UHFFFAOYSA-N
MW543.82 g/mol
LogP4.08
Rot. Bonds4

About 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride

1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride (PubChem CID 160538581) has the molecular formula C20H17Cl3N6O4S and a molecular weight of 543.82 g/mol. Its IUPAC name is 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride.

Molecular Properties

Compound Name1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride
PubChem CID160538581
Molecular FormulaC20H17Cl3N6O4S
Molecular Weight543.82 g/mol
Exact Mass542.01
IUPAC Name1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride
SMILESCn1nc(-c2cccnc2)cc1C(=O)Cl.Cn1nc(-c2cccnc2)cc1C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C10H8ClN3O.C10H9N3O2.Cl2OS/c1-14-9(10(11)15)5-8(13-14)7-3-2-4-12-6-7;1-13-9(10(14)15)5-8(12-13)7-3-2-4-11-6-7;1-4(2)3/h2-6H,1H3;2-6H,1H3,(H,14,15);
InChIKeyQWMAOGGNSFQVEI-UHFFFAOYSA-N
XLogP4.08
TPSA132.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-Chloro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151147
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[(2-Tert-butyl-6-chloropyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151420
6-[[6-Chloro-2-(3-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 68184172
1-[(5-Chloro-2-phenylpyrazolo[1,5-a]pyridin-7-yl)methyl]-5-propylpyrazole-3-carboxylic acid
CID 72950605
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridine-2-carboxylic acid
CID 118660735
6-[[6-Chloro-2-(2-methylpropyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 123463167
6-[[6-Chloro-2-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 123578350
3-Phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylic acid
CID 23723321
6-[[6-Chloro-2-(4-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 68184171

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride?
The IUPAC name of 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride (CID 160538581) is 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride.
What is the SMILES notation for 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride?
The canonical SMILES for 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride is Cn1nc(-c2cccnc2)cc1C(=O)Cl.Cn1nc(-c2cccnc2)cc1C(=O)O.O=S(Cl)Cl.
What is the InChIKey of 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride?
The InChIKey is QWMAOGGNSFQVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O.C10H9N3O2.Cl2OS/c1-14-9(10(11)15)5-8(13-14)7-3-2-4-12-6-7;1-13-9(10(14)15)5-8(12-13)7-3-2-4-11-6-7;1-4(2)3/h2-6H,1H3;2-6H,1H3,(H,14,15);.
What are the key properties of 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride?
1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride has a molecular weight of 543.82 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 160538581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).