(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone

C21H29N3O2 — CID 45241873

IUPAC(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(CO)(CCCc3ccccc3)C2)nn1C
InChIInChI=1S/C21H29N3O2/c1-17-14-19(22-23(17)2)20(26)24-13-7-12-21(15-24,16-25)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,25H,6-7,10-13,15-16H2,1-2H3
InChIKeyYWNQHYXQQCLKLJ-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.97
Rot. Bonds6

About (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone

(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone (PubChem CID 45241873) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
PubChem CID45241873
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(CO)(CCCc3ccccc3)C2)nn1C
InChIInChI=1S/C21H29N3O2/c1-17-14-19(22-23(17)2)20(26)24-13-7-12-21(15-24,16-25)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,25H,6-7,10-13,15-16H2,1-2H3
InChIKeyYWNQHYXQQCLKLJ-UHFFFAOYSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone (CID 45241873) is (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC(CO)(CCCc3ccccc3)C2)nn1C.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone?
The InChIKey is YWNQHYXQQCLKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-17-14-19(22-23(17)2)20(26)24-13-7-12-21(15-24,16-25)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,25H,6-7,10-13,15-16H2,1-2H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone has a molecular weight of 355.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45241873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).