1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one

C18H22N4O — CID 172887576

IUPAC1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cccc(-c3ccnn3CC)c2)CC1
InChIInChI=1S/C18H22N4O/c1-3-18(23)21-12-10-20(11-13-21)16-7-5-6-15(14-16)17-8-9-19-22(17)4-2/h3,5-9,14H,1,4,10-13H2,2H3
InChIKeyGDRVHVVYAGFPDX-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 172887576) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID172887576
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cccc(-c3ccnn3CC)c2)CC1
InChIInChI=1S/C18H22N4O/c1-3-18(23)21-12-10-20(11-13-21)16-7-5-6-15(14-16)17-8-9-19-22(17)4-2/h3,5-9,14H,1,4,10-13H2,2H3
InChIKeyGDRVHVVYAGFPDX-UHFFFAOYSA-N
XLogP2.40
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 172887576) is 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cccc(-c3ccnn3CC)c2)CC1.
What is the InChIKey of 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GDRVHVVYAGFPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-18(23)21-12-10-20(11-13-21)16-7-5-6-15(14-16)17-8-9-19-22(17)4-2/h3,5-9,14H,1,4,10-13H2,2H3.
What are the key properties of 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172887576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).