8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane

C20H22ClN5O — CID 166992568

IUPAC8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane
SMILESCc1cccc(-c2[nH]nc3nc(N4CCC5(CCOC5)CC4)cnc23)c1Cl
InChIInChI=1S/C20H22ClN5O/c1-13-3-2-4-14(16(13)21)17-18-19(25-24-17)23-15(11-22-18)26-8-5-20(6-9-26)7-10-27-12-20/h2-4,11H,5-10,12H2,1H3,(H,23,24,25)
InChIKeyOJORGHPPPZQGME-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.99
Rot. Bonds2

About 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane

8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 166992568) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID166992568
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane
SMILESCc1cccc(-c2[nH]nc3nc(N4CCC5(CCOC5)CC4)cnc23)c1Cl
InChIInChI=1S/C20H22ClN5O/c1-13-3-2-4-14(16(13)21)17-18-19(25-24-17)23-15(11-22-18)26-8-5-20(6-9-26)7-10-27-12-20/h2-4,11H,5-10,12H2,1H3,(H,23,24,25)
InChIKeyOJORGHPPPZQGME-UHFFFAOYSA-N
XLogP3.99
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane (CID 166992568) is 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane is Cc1cccc(-c2[nH]nc3nc(N4CCC5(CCOC5)CC4)cnc23)c1Cl.
What is the InChIKey of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is OJORGHPPPZQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-13-3-2-4-14(16(13)21)17-18-19(25-24-17)23-15(11-22-18)26-8-5-20(6-9-26)7-10-27-12-20/h2-4,11H,5-10,12H2,1H3,(H,23,24,25).
What are the key properties of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane?
8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 383.88 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 166992568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).