(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

C23H23ClN6O — CID 122351352

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)nn2)nc1
InChIInChI=1S/C23H23ClN6O/c1-17-6-8-20(25-16-17)26-21-9-10-22(28-27-21)29-12-14-30(15-13-29)23(31)11-7-18-4-2-3-5-19(18)24/h2-11,16H,12-15H2,1H3,(H,25,26,27)/b11-7+
InChIKeyMJWKEGAOZYTDBP-YRNVUSSQSA-N
MW434.93 g/mol
LogP3.94
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122351352) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122351352
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)nn2)nc1
InChIInChI=1S/C23H23ClN6O/c1-17-6-8-20(25-16-17)26-21-9-10-22(28-27-21)29-12-14-30(15-13-29)23(31)11-7-18-4-2-3-5-19(18)24/h2-11,16H,12-15H2,1H3,(H,25,26,27)/b11-7+
InChIKeyMJWKEGAOZYTDBP-YRNVUSSQSA-N
XLogP3.94
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-phenylmethanone
CID 70702478
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351366
(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121113864
(2-chloro-6-fluorophenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 56919528
(2-methylphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 56919498
4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]-N-phenylpiperazine-1-carboxamide
CID 56919619
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(2,6-difluorophenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 70702741
[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122351396
1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 70702484
1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 122351296
N-(5-methyl-2-pyridinyl)-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 122351509

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)nn2)nc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MJWKEGAOZYTDBP-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-17-6-8-20(25-16-17)26-21-9-10-22(28-27-21)29-12-14-30(15-13-29)23(31)11-7-18-4-2-3-5-19(18)24/h2-11,16H,12-15H2,1H3,(H,25,26,27)/b11-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 434.93 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122351352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).