6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate

C29H20Br2N4O4 — CID 160548220

IUPAC6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn2cc(Br)ccc12.O=C(O)c1c(-c2ccccc2)nn2cc(Br)ccc12
InChIInChI=1S/C15H11BrN2O2.C14H9BrN2O2/c1-20-15(19)13-12-8-7-11(16)9-18(12)17-14(13)10-5-3-2-4-6-10;15-10-6-7-11-12(14(18)19)13(16-17(11)8-10)9-4-2-1-3-5-9/h2-9H,1H3;1-8H,(H,18,19)
InChIKeyQXSCJRXLCISEEC-UHFFFAOYSA-N
MW648.31 g/mol
LogP7.01
Rot. Bonds4

About 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate

6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 160548220) has the molecular formula C29H20Br2N4O4 and a molecular weight of 648.31 g/mol. Its IUPAC name is 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID160548220
Molecular FormulaC29H20Br2N4O4
Molecular Weight648.31 g/mol
Exact Mass645.99
IUPAC Name6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn2cc(Br)ccc12.O=C(O)c1c(-c2ccccc2)nn2cc(Br)ccc12
InChIInChI=1S/C15H11BrN2O2.C14H9BrN2O2/c1-20-15(19)13-12-8-7-11(16)9-18(12)17-14(13)10-5-3-2-4-6-10;15-10-6-7-11-12(14(18)19)13(16-17(11)8-10)9-4-2-1-3-5-9/h2-9H,1H3;1-8H,(H,18,19)
InChIKeyQXSCJRXLCISEEC-UHFFFAOYSA-N
XLogP7.01
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.31
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(6-Bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151285
Cyclohexyl 2-pyridin-4-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137634765
Cyclohexyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137642480
Butyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137658202
Ethyl 5-bromopyrazolo[1,5-a]pyridine-3-carboxylate
CID 53249841
6-Bromopyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 57372319
Ethyl 2-pyridin-4-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 102503342
Ethyl 2-(4-phenylphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137646934
Ethyl 2-(3-bromophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137658227
Ethyl 2-(4-methylphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137659530
Ethyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate
CID 12208504
Ethyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 12872284

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate (CID 160548220) is 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(-c2ccccc2)nn2cc(Br)ccc12.O=C(O)c1c(-c2ccccc2)nn2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is QXSCJRXLCISEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2.C14H9BrN2O2/c1-20-15(19)13-12-8-7-11(16)9-18(12)17-14(13)10-5-3-2-4-6-10;15-10-6-7-11-12(14(18)19)13(16-17(11)8-10)9-4-2-1-3-5-9/h2-9H,1H3;1-8H,(H,18,19).
What are the key properties of 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate?
6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 648.31 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 6-bromo-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 160548220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).