[4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H17N7O2 — CID 55500290

IUPAC[4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)Oc3ccc(-n4cnnn4)cc3)cc(-c3ccccc3)nc21
InChIInChI=1S/C22H17N7O2/c1-2-28-21-19(13-24-28)18(12-20(25-21)15-6-4-3-5-7-15)22(30)31-17-10-8-16(9-11-17)29-14-23-26-27-29/h3-14H,2H2,1H3
InChIKeyCKNRNABOPNSDPE-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.31
Rot. Bonds5

About [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55500290) has the molecular formula C22H17N7O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55500290
Molecular FormulaC22H17N7O2
Molecular Weight411.43 g/mol
Exact Mass411.14
IUPAC Name[4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)Oc3ccc(-n4cnnn4)cc3)cc(-c3ccccc3)nc21
InChIInChI=1S/C22H17N7O2/c1-2-28-21-19(13-24-28)18(12-20(25-21)15-6-4-3-5-7-15)22(30)31-17-10-8-16(9-11-17)29-14-23-26-27-29/h3-14H,2H2,1H3
InChIKeyCKNRNABOPNSDPE-UHFFFAOYSA-N
XLogP3.31
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 55500290) is [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CCn1ncc2c(C(=O)Oc3ccc(-n4cnnn4)cc3)cc(-c3ccccc3)nc21.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is CKNRNABOPNSDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2/c1-2-28-21-19(13-24-28)18(12-20(25-21)15-6-4-3-5-7-15)22(30)31-17-10-8-16(9-11-17)29-14-23-26-27-29/h3-14H,2H2,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55500290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).