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

C22H32N4O — CID 1223815

IUPAC1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C=CC(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cn1
InChIInChI=1S/C22H32N4O/c1-2-26-15-16(14-23-26)3-4-21(27)24-5-7-25(8-6-24)22-19-10-17-9-18(12-19)13-20(22)11-17/h3-4,14-15,17-20,22H,2,5-13H2,1H3
InChIKeyGZOASNOBSBJGEN-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.89
Rot. Bonds4

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

1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 1223815) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID1223815
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C=CC(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cn1
InChIInChI=1S/C22H32N4O/c1-2-26-15-16(14-23-26)3-4-21(27)24-5-7-25(8-6-24)22-19-10-17-9-18(12-19)13-20(22)11-17/h3-4,14-15,17-20,22H,2,5-13H2,1H3
InChIKeyGZOASNOBSBJGEN-UHFFFAOYSA-N
XLogP2.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.89
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-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 1223815) is 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C=CC(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cn1.
What is the InChIKey of 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is GZOASNOBSBJGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-2-26-15-16(14-23-26)3-4-21(27)24-5-7-25(8-6-24)22-19-10-17-9-18(12-19)13-20(22)11-17/h3-4,14-15,17-20,22H,2,5-13H2,1H3.
What are the key properties of 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 368.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 1223815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).