tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate

C33H37ClN6O6 — CID 175789472

IUPACtert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)nc1-c1cccc2c1CCC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C21H23N3O3.C12H14ClN3O3/c1-21(2,3)27-20(25)24-17-11-18(26-4)19(23-16(17)12-22-24)15-10-6-8-13-7-5-9-14(13)15;1-12(2,3)19-11(17)16-8-5-9(18-4)10(13)15-7(8)6-14-16/h6,8,10-12H,5,7,9H2,1-4H3;5-6H,1-4H3
InChIKeyWQYWFBKIIAFRNR-UHFFFAOYSA-N
MW649.15 g/mol
LogP7.26
Rot. Bonds3

About tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 175789472) has the molecular formula C33H37ClN6O6 and a molecular weight of 649.15 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate
PubChem CID175789472
Molecular FormulaC33H37ClN6O6
Molecular Weight649.15 g/mol
Exact Mass648.25
IUPAC Nametert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)nc1-c1cccc2c1CCC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C21H23N3O3.C12H14ClN3O3/c1-21(2,3)27-20(25)24-17-11-18(26-4)19(23-16(17)12-22-24)15-10-6-8-13-7-5-9-14(13)15;1-12(2,3)19-11(17)16-8-5-9(18-4)10(13)15-7(8)6-14-16/h6,8,10-12H,5,7,9H2,1-4H3;5-6H,1-4H3
InChIKeyWQYWFBKIIAFRNR-UHFFFAOYSA-N
XLogP7.26
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.15
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate
CID 174706046
1-tert-butyl-5-(2,3-dimethylphenyl)-6-methoxypyrazolo[4,3-b]pyridine
CID 168814989
tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170725401
1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-7-carboxylic acid
CID 138754350
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
CID 118987115
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl 5-[2-(methylamino)propanoylamino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 146570084
tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate
CID 157023389
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504042
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
CID 175369381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate (CID 175789472) is tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate is COc1cc2c(cnn2C(=O)OC(C)(C)C)nc1-c1cccc2c1CCC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)nc1Cl.
What is the InChIKey of tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
The InChIKey is WQYWFBKIIAFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.C12H14ClN3O3/c1-21(2,3)27-20(25)24-17-11-18(26-4)19(23-16(17)12-22-24)15-10-6-8-13-7-5-9-14(13)15;1-12(2,3)19-11(17)16-8-5-9(18-4)10(13)15-7(8)6-14-16/h6,8,10-12H,5,7,9H2,1-4H3;5-6H,1-4H3.
What are the key properties of tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 649.15 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 175789472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).