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

C21H21ClN6O — CID 121113864

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nccn1-c1ccc(N2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)nn1
InChIInChI=1S/C21H21ClN6O/c1-16-23-10-11-28(16)20-8-7-19(24-25-20)26-12-14-27(15-13-26)21(29)9-6-17-4-2-3-5-18(17)22/h2-11H,12-15H2,1H3/b9-6+
InChIKeyNFTHVOQMAXXUNK-RMKNXTFCSA-N
MW408.89 g/mol
LogP2.99
Rot. Bonds4

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

(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 121113864) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID121113864
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nccn1-c1ccc(N2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)nn1
InChIInChI=1S/C21H21ClN6O/c1-16-23-10-11-28(16)20-8-7-19(24-25-20)26-12-14-27(15-13-26)21(29)9-6-17-4-2-3-5-18(17)22/h2-11H,12-15H2,1H3/b9-6+
InChIKeyNFTHVOQMAXXUNK-RMKNXTFCSA-N
XLogP2.99
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.99
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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Related Compounds

(2-chlorophenyl)-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 71791222
(E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 121113923
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351352
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121113797
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
(3,5-dichlorophenyl)-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121113880
1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenoxyethanone
CID 121113684
(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763829
3-methyl-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]butan-1-one
CID 121113750
(2R)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95380224

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 121113864) is (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is Cc1nccn1-c1ccc(N2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)nn1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NFTHVOQMAXXUNK-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-16-23-10-11-28(16)20-8-7-19(24-25-20)26-12-14-27(15-13-26)21(29)9-6-17-4-2-3-5-18(17)22/h2-11H,12-15H2,1H3/b9-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 408.89 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121113864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).