2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate

C32H30Br2N4O6 — CID 141418769

IUPAC2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate
SMILESCC(=O)Cn1nc(-c2cccc(Br)c2)cc1C(=O)OC(C)(C)C.Cc1cn2nc(-c3cccc(Br)c3)cc2c(O)c1C(=O)O
InChIInChI=1S/C17H19BrN2O3.C15H11BrN2O3/c1-11(21)10-20-15(16(22)23-17(2,3)4)9-14(19-20)12-6-5-7-13(18)8-12;1-8-7-18-12(14(19)13(8)15(20)21)6-11(17-18)9-3-2-4-10(16)5-9/h5-9H,10H2,1-4H3;2-7,19H,1H3,(H,20,21)
InChIKeyFLCUUVZOIPVMQL-UHFFFAOYSA-N
MW726.42 g/mol
LogP7.33
Rot. Bonds6

About 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate

2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate (PubChem CID 141418769) has the molecular formula C32H30Br2N4O6 and a molecular weight of 726.42 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate
PubChem CID141418769
Molecular FormulaC32H30Br2N4O6
Molecular Weight726.42 g/mol
Exact Mass724.05
IUPAC Name2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate
SMILESCC(=O)Cn1nc(-c2cccc(Br)c2)cc1C(=O)OC(C)(C)C.Cc1cn2nc(-c3cccc(Br)c3)cc2c(O)c1C(=O)O
InChIInChI=1S/C17H19BrN2O3.C15H11BrN2O3/c1-11(21)10-20-15(16(22)23-17(2,3)4)9-14(19-20)12-6-5-7-13(18)8-12;1-8-7-18-12(14(19)13(8)15(20)21)6-11(17-18)9-3-2-4-10(16)5-9/h5-9H,10H2,1-4H3;2-7,19H,1H3,(H,20,21)
InChIKeyFLCUUVZOIPVMQL-UHFFFAOYSA-N
XLogP7.33
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.42
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-Bromophenyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 117603303
tert-Butyl 2-(3-bromophenyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylate
CID 117603586
2-(3-Bromophenyl)-6-methyl-4-(trifluoromethylsulfinyloxy)pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 144727523
Ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate
CID 68832076
2-(3-Bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 117603427
Tert-butyl 10-hydroxy-8-methylpyrido[1,2-b]indazole-9-carboxylate
CID 117603990
tert-Butyl 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylate
CID 117604149
Tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate
CID 118683940
2-(3-Bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 118683941
Bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-pyridin-3-ylphenyl)pyrazole-5-carboxylic acid
CID 123941599
Ethyl 4-hydroxy-2-phenylpyrazolo[1,5-a]pyridine-5-carboxylate
CID 141520076
Tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 161289238

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate?
The IUPAC name of 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate (CID 141418769) is 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate.
What is the SMILES notation for 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate?
The canonical SMILES for 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate is CC(=O)Cn1nc(-c2cccc(Br)c2)cc1C(=O)OC(C)(C)C.Cc1cn2nc(-c3cccc(Br)c3)cc2c(O)c1C(=O)O.
What is the InChIKey of 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate?
The InChIKey is FLCUUVZOIPVMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3.C15H11BrN2O3/c1-11(21)10-20-15(16(22)23-17(2,3)4)9-14(19-20)12-6-5-7-13(18)8-12;1-8-7-18-12(14(19)13(8)15(20)21)6-11(17-18)9-3-2-4-10(16)5-9/h5-9H,10H2,1-4H3;2-7,19H,1H3,(H,20,21).
What are the key properties of 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate?
2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate has a molecular weight of 726.42 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 141418769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).