[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H21N7O2 — CID 121439369

IUPAC[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccn3nccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H21N7O2/c1-15-6-7-16(30-20-19-8-9-23-27(19)13-12-22-20)14-26(15)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28/h2-5,8-13,15-16H,6-7,14H2,1H3/t15-,16-/m1/s1
InChIKeyXTUBLGFHSMYMJF-HZPDHXFCSA-N
MW403.45 g/mol
LogP2.38
Rot. Bonds4

About [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121439369) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121439369
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccn3nccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H21N7O2/c1-15-6-7-16(30-20-19-8-9-23-27(19)13-12-22-20)14-26(15)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28/h2-5,8-13,15-16H,6-7,14H2,1H3/t15-,16-/m1/s1
InChIKeyXTUBLGFHSMYMJF-HZPDHXFCSA-N
XLogP2.38
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.38
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-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121439369) is [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2nccn3nccc23)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XTUBLGFHSMYMJF-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-15-6-7-16(30-20-19-8-9-23-27(19)13-12-22-20)14-26(15)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28/h2-5,8-13,15-16H,6-7,14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 403.45 g/mol, XLogP of 2.38, 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-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121439369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).