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

C22H21N7O — CID 90671347

IUPAC(E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nn4nnnc4c4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N7O/c1-16-6-8-17(9-7-16)10-11-20(30)27-12-14-28(15-13-27)22-19-5-3-2-4-18(19)21-23-25-26-29(21)24-22/h2-11H,12-15H2,1H3/b11-10+
InChIKeyHONBMCAVABPXLY-ZHACJKMWSA-N
MW399.46 g/mol
LogP2.34
Rot. Bonds3

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

(E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 90671347) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID90671347
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nn4nnnc4c4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N7O/c1-16-6-8-17(9-7-16)10-11-20(30)27-12-14-28(15-13-27)22-19-5-3-2-4-18(19)21-23-25-26-29(21)24-22/h2-11H,12-15H2,1H3/b11-10+
InChIKeyHONBMCAVABPXLY-ZHACJKMWSA-N
XLogP2.34
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.34
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-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one (CID 90671347) is (E)-3-(4-methylphenyl)-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-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(c3nn4nnnc4c4ccccc34)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HONBMCAVABPXLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21N7O/c1-16-6-8-17(9-7-16)10-11-20(30)27-12-14-28(15-13-27)22-19-5-3-2-4-18(19)21-23-25-26-29(21)24-22/h2-11H,12-15H2,1H3/b11-10+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 399.46 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-(tetrazolo[5,1-a]phthalazin-6-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90671347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).