(Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one

C15H19N5O — CID 2825451

IUPAC(Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCCc1ccc(-n2nnnc2/C(=C/N(C)C)C(C)=O)cc1
InChIInChI=1S/C15H19N5O/c1-5-12-6-8-13(9-7-12)20-15(16-17-18-20)14(11(2)21)10-19(3)4/h6-10H,5H2,1-4H3/b14-10+
InChIKeyFNMXGAGTKXODMI-GXDHUFHOSA-N
MW285.35 g/mol
LogP1.72
Rot. Bonds5

About (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one

(Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one (PubChem CID 2825451) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one
PubChem CID2825451
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name(Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCCc1ccc(-n2nnnc2/C(=C/N(C)C)C(C)=O)cc1
InChIInChI=1S/C15H19N5O/c1-5-12-6-8-13(9-7-12)20-15(16-17-18-20)14(11(2)21)10-19(3)4/h6-10H,5H2,1-4H3/b14-10+
InChIKeyFNMXGAGTKXODMI-GXDHUFHOSA-N
XLogP1.72
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one?
The IUPAC name of (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one (CID 2825451) is (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one?
The canonical SMILES for (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one is CCc1ccc(-n2nnnc2/C(=C/N(C)C)C(C)=O)cc1.
What is the InChIKey of (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one?
The InChIKey is FNMXGAGTKXODMI-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H19N5O/c1-5-12-6-8-13(9-7-12)20-15(16-17-18-20)14(11(2)21)10-19(3)4/h6-10H,5H2,1-4H3/b14-10+.
What are the key properties of (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one?
(Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one has a molecular weight of 285.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one is sourced from PubChem (CID 2825451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).