ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C20H22FN3O2 — CID 19829142

IUPACethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c(C)nn2C)c1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O2/c1-6-26-20(25)17-16(13-7-9-14(21)10-8-13)15-12(4)23-24(5)19(15)22-18(17)11(2)3/h7-11H,6H2,1-5H3
InChIKeyOIYGJEYKRFVEOE-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.38
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 19829142) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID19829142
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Nameethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c(C)nn2C)c1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O2/c1-6-26-20(25)17-16(13-7-9-14(21)10-8-13)15-12(4)23-24(5)19(15)22-18(17)11(2)3/h7-11H,6H2,1-5H3
InChIKeyOIYGJEYKRFVEOE-UHFFFAOYSA-N
XLogP4.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 19829142) is ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(C(C)C)nc2c(c(C)nn2C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is OIYGJEYKRFVEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-6-26-20(25)17-16(13-7-9-14(21)10-8-13)15-12(4)23-24(5)19(15)22-18(17)11(2)3/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 19829142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).