[(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H23N7O2 — CID 121439353

IUPAC[(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)C3)c12
InChIInChI=1S/C22H23N7O2/c1-15-13-26-28-12-11-23-21(20(15)28)31-17-8-7-16(2)27(14-17)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-13,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
InChIKeyAHONSBIUOSQTKE-IAGOWNOFSA-N
MW417.47 g/mol
LogP2.69
Rot. Bonds4

About [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121439353) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121439353
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name[(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)C3)c12
InChIInChI=1S/C22H23N7O2/c1-15-13-26-28-12-11-23-21(20(15)28)31-17-8-7-16(2)27(14-17)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-13,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
InChIKeyAHONSBIUOSQTKE-IAGOWNOFSA-N
XLogP2.69
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121439353) is [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cnn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)C3)c12.
What is the InChIKey of [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AHONSBIUOSQTKE-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15-13-26-28-12-11-23-21(20(15)28)31-17-8-7-16(2)27(14-17)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-13,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 417.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-(3-methylpyrazolo[1,5-a]pyrazin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121439353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).