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

C21H29N3O3 — CID 121314191

IUPAC(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1C[C@H](n2cc(C(C)(C)O)cn2)CC[C@H]1C
InChIInChI=1S/C21H29N3O3/c1-5-27-19-9-7-6-8-18(19)20(25)23-14-17(11-10-15(23)2)24-13-16(12-22-24)21(3,4)26/h6-9,12-13,15,17,26H,5,10-11,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyKGVXLJHCEOKIOU-NVXWUHKLSA-N
MW371.48 g/mol
LogP3.38
Rot. Bonds5

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

(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314191) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314191
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1C[C@H](n2cc(C(C)(C)O)cn2)CC[C@H]1C
InChIInChI=1S/C21H29N3O3/c1-5-27-19-9-7-6-8-18(19)20(25)23-14-17(11-10-15(23)2)24-13-16(12-22-24)21(3,4)26/h6-9,12-13,15,17,26H,5,10-11,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyKGVXLJHCEOKIOU-NVXWUHKLSA-N
XLogP3.38
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (CID 121314191) is (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1C[C@H](n2cc(C(C)(C)O)cn2)CC[C@H]1C.
What is the InChIKey of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is KGVXLJHCEOKIOU-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-27-19-9-7-6-8-18(19)20(25)23-14-17(11-10-15(23)2)24-13-16(12-22-24)21(3,4)26/h6-9,12-13,15,17,26H,5,10-11,14H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 371.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).