ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C22H19ClN4O2 — CID 87726835

IUPACethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccnc(Cl)c1
InChIInChI=1S/C22H19ClN4O2/c1-3-27-21-16(13-25-27)18(15-10-11-24-17(23)12-15)19(22(28)29-4-2)20(26-21)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyKXOIOUBWCRSBNC-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.01
Rot. Bonds5

About ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 87726835) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID87726835
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Nameethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccnc(Cl)c1
InChIInChI=1S/C22H19ClN4O2/c1-3-27-21-16(13-25-27)18(15-10-11-24-17(23)12-15)19(22(28)29-4-2)20(26-21)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyKXOIOUBWCRSBNC-UHFFFAOYSA-N
XLogP5.01
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 87726835) is ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccnc(Cl)c1.
What is the InChIKey of ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is KXOIOUBWCRSBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-3-27-21-16(13-25-27)18(15-10-11-24-17(23)12-15)19(22(28)29-4-2)20(26-21)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 87726835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).