ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate

C21H24N4O2 — CID 95183732

IUPACethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccccc4C)cc23)C1
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)16-8-6-11-24(14-16)20-19-13-18(23-25(19)12-10-22-20)17-9-5-4-7-15(17)2/h4-5,7,9-10,12-13,16H,3,6,8,11,14H2,1-2H3/t16-/m0/s1
InChIKeyCFMHLEFEFWNBEU-INIZCTEOSA-N
MW364.45 g/mol
LogP3.48
Rot. Bonds4

About ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate (PubChem CID 95183732) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
PubChem CID95183732
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nameethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccccc4C)cc23)C1
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)16-8-6-11-24(14-16)20-19-13-18(23-25(19)12-10-22-20)17-9-5-4-7-15(17)2/h4-5,7,9-10,12-13,16H,3,6,8,11,14H2,1-2H3/t16-/m0/s1
InChIKeyCFMHLEFEFWNBEU-INIZCTEOSA-N
XLogP3.48
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate (CID 95183732) is ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccccc4C)cc23)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
The InChIKey is CFMHLEFEFWNBEU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-27-21(26)16-8-6-11-24(14-16)20-19-13-18(23-25(19)12-10-22-20)17-9-5-4-7-15(17)2/h4-5,7,9-10,12-13,16H,3,6,8,11,14H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 95183732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).