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

C21H16BrN3O3 — CID 86704733

IUPACmethyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(O)c2c(-c3ccccc3)nn3cc(Br)ccc23)n1
InChIInChI=1S/C21H16BrN3O3/c1-28-21(27)16-9-5-8-15(23-16)20(26)18-17-11-10-14(22)12-25(17)24-19(18)13-6-3-2-4-7-13/h2-12,20,26H,1H3
InChIKeyYASXVKOEDIHENB-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.03
Rot. Bonds4

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

methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate (PubChem CID 86704733) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate
PubChem CID86704733
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Namemethyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(O)c2c(-c3ccccc3)nn3cc(Br)ccc23)n1
InChIInChI=1S/C21H16BrN3O3/c1-28-21(27)16-9-5-8-15(23-16)20(26)18-17-11-10-14(22)12-25(17)24-19(18)13-6-3-2-4-7-13/h2-12,20,26H,1H3
InChIKeyYASXVKOEDIHENB-UHFFFAOYSA-N
XLogP4.03
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-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
6-[(6-Fluoro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704854
6-[(6-Cyclopropyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704858
6-[(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704827
6-[(5-Methoxy-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704834

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate (CID 86704733) is methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(O)c2c(-c3ccccc3)nn3cc(Br)ccc23)n1.
What is the InChIKey of methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The InChIKey is YASXVKOEDIHENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-28-21(27)16-9-5-8-15(23-16)20(26)18-17-11-10-14(22)12-25(17)24-19(18)13-6-3-2-4-7-13/h2-12,20,26H,1H3.
What are the key properties of methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate has a molecular weight of 438.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 86704733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).