methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate

C23H20BrN3O2 — CID 86704901

IUPACmethyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2c(-c3ccccc3)nn3cc(CCBr)ccc23)n1
InChIInChI=1S/C23H20BrN3O2/c1-29-23(28)20-9-5-8-18(25-20)14-19-21-11-10-16(12-13-24)15-27(21)26-22(19)17-6-3-2-4-7-17/h2-11,15H,12-14H2,1H3
InChIKeyNYIPROLXNHMUEL-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.71
Rot. Bonds6

About methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate

methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate (PubChem CID 86704901) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
PubChem CID86704901
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC Namemethyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2c(-c3ccccc3)nn3cc(CCBr)ccc23)n1
InChIInChI=1S/C23H20BrN3O2/c1-29-23(28)20-9-5-8-18(25-20)14-19-21-11-10-16(12-13-24)15-27(21)26-22(19)17-6-3-2-4-7-17/h2-11,15H,12-14H2,1H3
InChIKeyNYIPROLXNHMUEL-UHFFFAOYSA-N
XLogP4.71
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
6-[(6-Chloro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151147
6-[(6-Methoxy-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151149
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[(6-Bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151285
6-[(6-Methylsulfanyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151419
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
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
6-[(6-Cyano-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704841

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate (CID 86704901) is methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cc2c(-c3ccccc3)nn3cc(CCBr)ccc23)n1.
What is the InChIKey of methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate?
The InChIKey is NYIPROLXNHMUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2/c1-29-23(28)20-9-5-8-18(25-20)14-19-21-11-10-16(12-13-24)15-27(21)26-22(19)17-6-3-2-4-7-17/h2-11,15H,12-14H2,1H3.
What are the key properties of methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate has a molecular weight of 450.34 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 86704901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).