tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate

C20H24N4O3 — CID 164784443

IUPACtert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate
SMILESCCOc1cc(C#N)ccc1-n1ncc2c1CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N4O3/c1-5-26-18-11-14(12-21)8-9-16(18)24-15-7-6-10-23(17(15)13-22-24)19(25)27-20(2,3)4/h8-9,11,13H,5-7,10H2,1-4H3
InChIKeyFBNTURDKPASDKL-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate

tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate (PubChem CID 164784443) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate
PubChem CID164784443
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate
SMILESCCOc1cc(C#N)ccc1-n1ncc2c1CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N4O3/c1-5-26-18-11-14(12-21)8-9-16(18)24-15-7-6-10-23(17(15)13-22-24)19(25)27-20(2,3)4/h8-9,11,13H,5-7,10H2,1-4H3
InChIKeyFBNTURDKPASDKL-UHFFFAOYSA-N
XLogP3.83
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate (CID 164784443) is tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate is CCOc1cc(C#N)ccc1-n1ncc2c1CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate?
The InChIKey is FBNTURDKPASDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-5-26-18-11-14(12-21)8-9-16(18)24-15-7-6-10-23(17(15)13-22-24)19(25)27-20(2,3)4/h8-9,11,13H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate?
tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate is sourced from PubChem (CID 164784443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).