ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C17H17BrN4O2 — CID 11165164

IUPACethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O2/c1-4-24-17(23)13-9-19-16-14(10(2)21-22(16)3)15(13)20-12-7-5-11(18)6-8-12/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyIKJGGGQAGVNUAM-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.96
Rot. Bonds4

About ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11165164) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11165164
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Nameethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O2/c1-4-24-17(23)13-9-19-16-14(10(2)21-22(16)3)15(13)20-12-7-5-11(18)6-8-12/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyIKJGGGQAGVNUAM-UHFFFAOYSA-N
XLogP3.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 11165164) is ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is IKJGGGQAGVNUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-4-24-17(23)13-9-19-16-14(10(2)21-22(16)3)15(13)20-12-7-5-11(18)6-8-12/h5-9H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 389.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11165164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).