tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate

C11H11Cl2N3O2 — CID 125425796

IUPACtert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cl)cc(Cl)nc21
InChIInChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-9-6(5-14-16)7(12)4-8(13)15-9/h4-5H,1-3H3
InChIKeyBRGIRZBUNBPDTP-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.52
Rot. Bonds

About tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate

tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate (PubChem CID 125425796) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate
PubChem CID125425796
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC Nametert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cl)cc(Cl)nc21
InChIInChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-9-6(5-14-16)7(12)4-8(13)15-9/h4-5H,1-3H3
InChIKeyBRGIRZBUNBPDTP-UHFFFAOYSA-N
XLogP3.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706
tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate
CID 177099779
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine-1-carboxylate;ethane
CID 168928563
tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168977580
tert-butyl 3-(4-chloropyrazolo[3,4-b]pyridin-1-yl)azetidine-1-carboxylate
CID 165484370
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate (CID 125425796) is tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(Cl)cc(Cl)nc21.
What is the InChIKey of tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate?
The InChIKey is BRGIRZBUNBPDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-9-6(5-14-16)7(12)4-8(13)15-9/h4-5H,1-3H3.
What are the key properties of tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate?
tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate has a molecular weight of 288.13 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 125425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).