[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone

C17H27N3O2 — CID 97110371

IUPAC[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
SMILESC=CC[C@]1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1
InChIInChI=1S/C17H27N3O2/c1-4-7-14-11-15(19(3)18-14)16(22)20-10-6-9-17(12-20,13-21)8-5-2/h5,11,21H,2,4,6-10,12-13H2,1,3H3/t17-/m0/s1
InChIKeyJKDIJDIIJACMCD-KRWDZBQOSA-N
MW305.42 g/mol
LogP2.16
Rot. Bonds6

About [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone

[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone (PubChem CID 97110371) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
PubChem CID97110371
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
SMILESC=CC[C@]1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1
InChIInChI=1S/C17H27N3O2/c1-4-7-14-11-15(19(3)18-14)16(22)20-10-6-9-17(12-20,13-21)8-5-2/h5,11,21H,2,4,6-10,12-13H2,1,3H3/t17-/m0/s1
InChIKeyJKDIJDIIJACMCD-KRWDZBQOSA-N
XLogP2.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
The IUPAC name of [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone (CID 97110371) is [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone is C=CC[C@]1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1.
What is the InChIKey of [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
The InChIKey is JKDIJDIIJACMCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-7-14-11-15(19(3)18-14)16(22)20-10-6-9-17(12-20,13-21)8-5-2/h5,11,21H,2,4,6-10,12-13H2,1,3H3/t17-/m0/s1.
What are the key properties of [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone has a molecular weight of 305.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 97110371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).