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

C22H31N3O3 — CID 121314185

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccccc1C(=O)N1C[C@H](n2cc(C(C)(C)O)cn2)CC[C@H]1C
InChIInChI=1S/C22H31N3O3/c1-15(2)28-20-9-7-6-8-19(20)21(26)24-14-18(11-10-16(24)3)25-13-17(12-23-25)22(4,5)27/h6-9,12-13,15-16,18,27H,10-11,14H2,1-5H3/t16-,18-/m1/s1
InChIKeyOWCYJZWTIPTKSG-SJLPKXTDSA-N
MW385.51 g/mol
LogP3.76
Rot. Bonds5

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

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone (PubChem CID 121314185) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
PubChem CID121314185
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccccc1C(=O)N1C[C@H](n2cc(C(C)(C)O)cn2)CC[C@H]1C
InChIInChI=1S/C22H31N3O3/c1-15(2)28-20-9-7-6-8-19(20)21(26)24-14-18(11-10-16(24)3)25-13-17(12-23-25)22(4,5)27/h6-9,12-13,15-16,18,27H,10-11,14H2,1-5H3/t16-,18-/m1/s1
InChIKeyOWCYJZWTIPTKSG-SJLPKXTDSA-N
XLogP3.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone (CID 121314185) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccccc1C(=O)N1C[C@H](n2cc(C(C)(C)O)cn2)CC[C@H]1C.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The InChIKey is OWCYJZWTIPTKSG-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(2)28-20-9-7-6-8-19(20)21(26)24-14-18(11-10-16(24)3)25-13-17(12-23-25)22(4,5)27/h6-9,12-13,15-16,18,27H,10-11,14H2,1-5H3/t16-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone has a molecular weight of 385.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 121314185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).