ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C22H18BrN3O2 — CID 56766497

IUPACethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C22H18BrN3O2/c1-3-28-22(27)19-13-18(15-9-11-16(23)12-10-15)20-14(2)25-26(21(20)24-19)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3
InChIKeyWJIOUVPTZUDDJA-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.34
Rot. Bonds4

About ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 56766497) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID56766497
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Nameethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C22H18BrN3O2/c1-3-28-22(27)19-13-18(15-9-11-16(23)12-10-15)20-14(2)25-26(21(20)24-19)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3
InChIKeyWJIOUVPTZUDDJA-UHFFFAOYSA-N
XLogP5.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 56766497) is ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)c2c(C)nn(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is WJIOUVPTZUDDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-3-28-22(27)19-13-18(15-9-11-16(23)12-10-15)20-14(2)25-26(21(20)24-19)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 56766497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).