[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H28N6O2 — CID 121305916

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1c(C(C)(C)O)cnn1[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H28N6O2/c1-15-9-10-17(27-16(2)19(13-25-27)22(3,4)30)14-26(15)21(29)18-7-5-6-8-20(18)28-23-11-12-24-28/h5-8,11-13,15,17,30H,9-10,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyCISYZDZOSZMSCU-NVXWUHKLSA-N
MW408.51 g/mol
LogP2.87
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121305916) 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-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121305916
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1c(C(C)(C)O)cnn1[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H28N6O2/c1-15-9-10-17(27-16(2)19(13-25-27)22(3,4)30)14-26(15)21(29)18-7-5-6-8-20(18)28-23-11-12-24-28/h5-8,11-13,15,17,30H,9-10,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyCISYZDZOSZMSCU-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-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121305916) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1c(C(C)(C)O)cnn1[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CISYZDZOSZMSCU-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-9-10-17(27-16(2)19(13-25-27)22(3,4)30)14-26(15)21(29)18-7-5-6-8-20(18)28-23-11-12-24-28/h5-8,11-13,15,17,30H,9-10,14H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]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-methylpyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121305916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).