4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C19H13BrN4O2 — CID 44561668

IUPAC4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(Br)c1
InChIInChI=1S/C19H13BrN4O2/c20-12-5-4-6-13(9-12)23-17-15-11-22-24(14-7-2-1-3-8-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26)
InChIKeyFQYYSCPNTALLOP-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.62
Rot. Bonds4

About 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 44561668) has the molecular formula C19H13BrN4O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID44561668
Molecular FormulaC19H13BrN4O2
Molecular Weight409.24 g/mol
Exact Mass408.02
IUPAC Name4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(Br)c1
InChIInChI=1S/C19H13BrN4O2/c20-12-5-4-6-13(9-12)23-17-15-11-22-24(14-7-2-1-3-8-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26)
InChIKeyFQYYSCPNTALLOP-UHFFFAOYSA-N
XLogP4.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 44561668) is 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is FQYYSCPNTALLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2/c20-12-5-4-6-13(9-12)23-17-15-11-22-24(14-7-2-1-3-8-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26).
What are the key properties of 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 409.24 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 44561668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).