3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine

C21H23ClN8 — CID 150519197

IUPAC3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1C2CCCC1CNC2
InChIInChI=1S/C21H23ClN8/c1-11-21(30-12-4-3-5-13(30)9-23-8-12)25-20-19(24-11)18(26-27-20)14-6-7-16-15(17(14)22)10-29(2)28-16/h6-7,10,12-13,23H,3-5,8-9H2,1-2H3,(H,25,26,27)
InChIKeyIBLUODAKEZSQAI-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.20
Rot. Bonds2

About 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine

3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 150519197) has the molecular formula C21H23ClN8 and a molecular weight of 422.92 g/mol. Its IUPAC name is 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine
PubChem CID150519197
Molecular FormulaC21H23ClN8
Molecular Weight422.92 g/mol
Exact Mass422.17
IUPAC Name3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1C2CCCC1CNC2
InChIInChI=1S/C21H23ClN8/c1-11-21(30-12-4-3-5-13(30)9-23-8-12)25-20-19(24-11)18(26-27-20)14-6-7-16-15(17(14)22)10-29(2)28-16/h6-7,10,12-13,23H,3-5,8-9H2,1-2H3,(H,25,26,27)
InChIKeyIBLUODAKEZSQAI-UHFFFAOYSA-N
XLogP3.20
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine?
The IUPAC name of 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine (CID 150519197) is 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine is Cc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1C2CCCC1CNC2.
What is the InChIKey of 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine?
The InChIKey is IBLUODAKEZSQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8/c1-11-21(30-12-4-3-5-13(30)9-23-8-12)25-20-19(24-11)18(26-27-20)14-6-7-16-15(17(14)22)10-29(2)28-16/h6-7,10,12-13,23H,3-5,8-9H2,1-2H3,(H,25,26,27).
What are the key properties of 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine?
3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 422.92 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 150519197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).