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

C17H17FN4O2 — CID 11151595

IUPACethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/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)
InChIKeyGPRGISTVLMBZKA-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.34
Rot. Bonds4

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

ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11151595) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11151595
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Nameethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/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)
InChIKeyGPRGISTVLMBZKA-UHFFFAOYSA-N
XLogP3.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 11151595) is ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GPRGISTVLMBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/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-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11151595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).