1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one

C18H21N3O — CID 171140260

IUPAC1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCn1nccc1C1CCCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C18H21N3O/c1-20-16(12-13-19-20)17-9-5-6-14-21(17)18(22)11-10-15-7-3-2-4-8-15/h2-4,7-8,10-13,17H,5-6,9,14H2,1H3
InChIKeyCLGSSUHDNBDGCS-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.19
Rot. Bonds3

About 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one

1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 171140260) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID171140260
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCn1nccc1C1CCCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C18H21N3O/c1-20-16(12-13-19-20)17-9-5-6-14-21(17)18(22)11-10-15-7-3-2-4-8-15/h2-4,7-8,10-13,17H,5-6,9,14H2,1H3
InChIKeyCLGSSUHDNBDGCS-UHFFFAOYSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 171140260) is 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one is Cn1nccc1C1CCCCN1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is CLGSSUHDNBDGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-20-16(12-13-19-20)17-9-5-6-14-21(17)18(22)11-10-15-7-3-2-4-8-15/h2-4,7-8,10-13,17H,5-6,9,14H2,1H3.
What are the key properties of 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 295.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171140260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).