[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone

C23H32N4O3 — CID 141241434

IUPAC[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOCCc1cc(C2CC(c3ccc(C)c(C)c3)CN(C(=O)N3CC(O)C3)C2)n[nH]1
InChIInChI=1S/C23H32N4O3/c1-15-4-5-17(8-16(15)2)18-9-19(22-10-20(24-25-22)6-7-30-3)12-26(11-18)23(29)27-13-21(28)14-27/h4-5,8,10,18-19,21,28H,6-7,9,11-14H2,1-3H3,(H,24,25)
InChIKeyAPLWMUWVDCWGBB-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.59
Rot. Bonds5

About [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone

[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 141241434) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID141241434
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOCCc1cc(C2CC(c3ccc(C)c(C)c3)CN(C(=O)N3CC(O)C3)C2)n[nH]1
InChIInChI=1S/C23H32N4O3/c1-15-4-5-17(8-16(15)2)18-9-19(22-10-20(24-25-22)6-7-30-3)12-26(11-18)23(29)27-13-21(28)14-27/h4-5,8,10,18-19,21,28H,6-7,9,11-14H2,1-3H3,(H,24,25)
InChIKeyAPLWMUWVDCWGBB-UHFFFAOYSA-N
XLogP2.59
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 141241434) is [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is COCCc1cc(C2CC(c3ccc(C)c(C)c3)CN(C(=O)N3CC(O)C3)C2)n[nH]1.
What is the InChIKey of [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is APLWMUWVDCWGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-4-5-17(8-16(15)2)18-9-19(22-10-20(24-25-22)6-7-30-3)12-26(11-18)23(29)27-13-21(28)14-27/h4-5,8,10,18-19,21,28H,6-7,9,11-14H2,1-3H3,(H,24,25).
What are the key properties of [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 412.53 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 141241434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).