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

C22H33N4O+ — CID 7027905

IUPAC(E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)N2CC[NH+](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/p+1/b4-3+
InChIKeyGZOASNOBSBJGEN-ONEGZZNKSA-O
MW369.53 g/mol
LogP1.47
Rot. Bonds4

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

(E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 7027905) has the molecular formula C22H33N4O+ and a molecular weight of 369.53 g/mol. Its IUPAC name is (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID7027905
Molecular FormulaC22H33N4O+
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC Name(E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)N2CC[NH+](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/p+1/b4-3+
InChIKeyGZOASNOBSBJGEN-ONEGZZNKSA-O
XLogP1.47
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 7027905) is (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)N2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)cn1.
What is the InChIKey of (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is GZOASNOBSBJGEN-ONEGZZNKSA-O. 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/p+1/b4-3+.
What are the key properties of (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 369.53 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 7027905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).