methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate

C23H24ClN5O3 — CID 102358283

IUPACmethyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H24ClN5O3/c1-27-11-13-28(14-12-27)18-9-5-17(6-10-18)25-20-15-21(30)29(26-22(20)23(31)32-2)19-7-3-16(24)4-8-19/h3-10,15,25H,11-14H2,1-2H3
InChIKeyNAHQVDLHXZALOJ-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.17
Rot. Bonds5

About methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate

methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate (PubChem CID 102358283) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate
PubChem CID102358283
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Namemethyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H24ClN5O3/c1-27-11-13-28(14-12-27)18-9-5-17(6-10-18)25-20-15-21(30)29(26-22(20)23(31)32-2)19-7-3-16(24)4-8-19/h3-10,15,25H,11-14H2,1-2H3
InChIKeyNAHQVDLHXZALOJ-UHFFFAOYSA-N
XLogP3.17
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate (CID 102358283) is methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate?
The InChIKey is NAHQVDLHXZALOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-27-11-13-28(14-12-27)18-9-5-17(6-10-18)25-20-15-21(30)29(26-22(20)23(31)32-2)19-7-3-16(24)4-8-19/h3-10,15,25H,11-14H2,1-2H3.
What are the key properties of methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate?
methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 102358283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).