[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C21H28N2O3 — CID 7792476

IUPAC[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O3/c1-13-18(14(2)23(3)22-13)4-5-20(25)26-12-19(24)21-9-15-6-16(10-21)8-17(7-15)11-21/h4-5,15-17H,6-12H2,1-3H3/b5-4+
InChIKeyWTBZQKZCZMLTAB-SNAWJCMRSA-N
MW356.47 g/mol
LogP3.38
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792476) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792476
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O3/c1-13-18(14(2)23(3)22-13)4-5-20(25)26-12-19(24)21-9-15-6-16(10-21)8-17(7-15)11-21/h4-5,15-17H,6-12H2,1-3H3/b5-4+
InChIKeyWTBZQKZCZMLTAB-SNAWJCMRSA-N
XLogP3.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792476) is [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is WTBZQKZCZMLTAB-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13-18(14(2)23(3)22-13)4-5-20(25)26-12-19(24)21-9-15-6-16(10-21)8-17(7-15)11-21/h4-5,15-17H,6-12H2,1-3H3/b5-4+.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 356.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).