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

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

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Related Compounds

4-O-tert-butyl 3-O-ethyl 2-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-3,4-dicarboxylate
CID 164784411
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
CID 116659181
tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155390611
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
CID 167723595
tert-butyl 2-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 1-(2-ethoxy-4-isocyanophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;4-O-tert-butyl 3-O-ethyl 2-[4-(aminomethyl)-2-methylphenyl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-3,4-dicarboxylate;4-O-tert-butyl 3-O-ethyl 2-(4-cyano-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-3,4-dicarboxylate;tert-butyl 2,3,4,5-tetrahydropyrrolo[3,4-b]pyridine-1-carboxylate;2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-2-methylphenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;5H-pyrrolo[3,4-b]pyridine;2,3,4,5-tetrahydro-1H-pyrrolo[3,4-b]pyridine
CID 165052035
2-(4-cyano-2-ethoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46522155
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11185613
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131724037

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).