1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C16H25N3O2 — CID 97110752

IUPAC1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESC=CC[C@]1(CO)CCCN(C(=O)CCn2ccc(C)n2)C1
InChIInChI=1S/C16H25N3O2/c1-3-7-16(13-20)8-4-9-18(12-16)15(21)6-11-19-10-5-14(2)17-19/h3,5,10,20H,1,4,6-9,11-13H2,2H3/t16-/m0/s1
InChIKeyQRCXQPOFRLMRLM-INIZCTEOSA-N
MW291.39 g/mol
LogP1.76
Rot. Bonds6

About 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 97110752) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID97110752
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESC=CC[C@]1(CO)CCCN(C(=O)CCn2ccc(C)n2)C1
InChIInChI=1S/C16H25N3O2/c1-3-7-16(13-20)8-4-9-18(12-16)15(21)6-11-19-10-5-14(2)17-19/h3,5,10,20H,1,4,6-9,11-13H2,2H3/t16-/m0/s1
InChIKeyQRCXQPOFRLMRLM-INIZCTEOSA-N
XLogP1.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.76
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 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 97110752) is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is C=CC[C@]1(CO)CCCN(C(=O)CCn2ccc(C)n2)C1.
What is the InChIKey of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is QRCXQPOFRLMRLM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-7-16(13-20)8-4-9-18(12-16)15(21)6-11-19-10-5-14(2)17-19/h3,5,10,20H,1,4,6-9,11-13H2,2H3/t16-/m0/s1.
What are the key properties of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 97110752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).