(E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one

C21H19N7O — CID 90671346

IUPAC(E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(c2nn3nnnc3c3ccccc23)CC1
InChIInChI=1S/C21H19N7O/c29-19(11-10-16-6-2-1-3-7-16)26-12-14-27(15-13-26)21-18-9-5-4-8-17(18)20-22-24-25-28(20)23-21/h1-11H,12-15H2/b11-10+
InChIKeyOEFLDIMSUVIAGJ-ZHACJKMWSA-N
MW385.43 g/mol
LogP2.03
Rot. Bonds3

About (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 90671346) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID90671346
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name(E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(c2nn3nnnc3c3ccccc23)CC1
InChIInChI=1S/C21H19N7O/c29-19(11-10-16-6-2-1-3-7-16)26-12-14-27(15-13-26)21-18-9-5-4-8-17(18)20-22-24-25-28(20)23-21/h1-11H,12-15H2/b11-10+
InChIKeyOEFLDIMSUVIAGJ-ZHACJKMWSA-N
XLogP2.03
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one (CID 90671346) is (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(c2nn3nnnc3c3ccccc23)CC1.
What is the InChIKey of (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OEFLDIMSUVIAGJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19N7O/c29-19(11-10-16-6-2-1-3-7-16)26-12-14-27(15-13-26)21-18-9-5-4-8-17(18)20-22-24-25-28(20)23-21/h1-11H,12-15H2/b11-10+.
What are the key properties of (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 385.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90671346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).