ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

C24H21ClN4O2 — CID 90797215

About ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (PubChem CID 90797215) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
• PubChem CID: 90797215
• Molecular Formula: C24H21ClN4O2
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.14
• IUPAC Name: ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccnc(Cl)c1
• InChI: InChI=1S/C24H21ClN4O2/c1-3-29-24-19(15-27-29)22(17-12-13-26-20(25)14-17)18(10-11-21(30)31-4-2)23(28-24)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3
• InChIKey: SKGHDHHIMWPGNT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?

The IUPAC name of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (CID 90797215) is ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?

The canonical SMILES for ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccnc(Cl)c1.

What is the InChIKey of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?

The InChIKey is SKGHDHHIMWPGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-3-29-24-19(15-27-29)22(17-12-13-26-20(25)14-17)18(10-11-21(30)31-4-2)23(28-24)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3.

What are the key properties of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?

ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 432.91 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 90797215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).