(E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C24H23N5O3 — CID 121060058

IUPAC(E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccccc1-c1ccc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)nn1
InChIInChI=1S/C24H23N5O3/c1-18-4-2-3-5-21(18)22-11-12-23(26-25-22)27-14-16-28(17-15-27)24(30)13-8-19-6-9-20(10-7-19)29(31)32/h2-13H,14-17H2,1H3/b13-8+
InChIKeyVYOTXYYIGCAZQH-MDWZMJQESA-N
MW429.48 g/mol
LogP3.72
Rot. Bonds5

About (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 121060058) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID121060058
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name(E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccccc1-c1ccc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)nn1
InChIInChI=1S/C24H23N5O3/c1-18-4-2-3-5-21(18)22-11-12-23(26-25-22)27-14-16-28(17-15-27)24(30)13-8-19-6-9-20(10-7-19)29(31)32/h2-13H,14-17H2,1H3/b13-8+
InChIKeyVYOTXYYIGCAZQH-MDWZMJQESA-N
XLogP3.72
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 121113923
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
N-(2-methyl-4-nitrophenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363727
3-(2-methylphenyl)-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazine
CID 94858075
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 121060031
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
3-cyclopentyl-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121060046
1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121060009
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122336477

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 121060058) is (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is Cc1ccccc1-c1ccc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)nn1.
What is the InChIKey of (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is VYOTXYYIGCAZQH-MDWZMJQESA-N. The full InChI is InChI=1S/C24H23N5O3/c1-18-4-2-3-5-21(18)22-11-12-23(26-25-22)27-14-16-28(17-15-27)24(30)13-8-19-6-9-20(10-7-19)29(31)32/h2-13H,14-17H2,1H3/b13-8+.
What are the key properties of (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 429.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 121060058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).