[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone

C22H28N6O2 — CID 121314102

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3cccn3)C2)nc1C(C)(C)O
InChIInChI=1S/C22H28N6O2/c1-15-10-11-17(28-24-16(2)20(25-28)22(3,4)30)14-26(15)21(29)18-8-5-6-9-19(18)27-13-7-12-23-27/h5-9,12-13,15,17,30H,10-11,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyZCZOKYNMWACIKW-NVXWUHKLSA-N
MW408.51 g/mol
LogP2.87
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 121314102) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID121314102
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3cccn3)C2)nc1C(C)(C)O
InChIInChI=1S/C22H28N6O2/c1-15-10-11-17(28-24-16(2)20(25-28)22(3,4)30)14-26(15)21(29)18-8-5-6-9-19(18)27-13-7-12-23-27/h5-9,12-13,15,17,30H,10-11,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyZCZOKYNMWACIKW-NVXWUHKLSA-N
XLogP2.87
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 121314102) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is Cc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3cccn3)C2)nc1C(C)(C)O.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is ZCZOKYNMWACIKW-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-10-11-17(28-24-16(2)20(25-28)22(3,4)30)14-26(15)21(29)18-8-5-6-9-19(18)27-13-7-12-23-27/h5-9,12-13,15,17,30H,10-11,14H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 408.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 121314102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).