5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one

C28H26Cl2N4O — CID 19245535

IUPAC5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2N4O/c29-24-13-11-21(12-14-24)20-34-28(35)26(30)25(19-31-34)32-15-17-33(18-16-32)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,27H,15-18,20H2
InChIKeyGPKOAJUMMQBTQM-UHFFFAOYSA-N
MW505.45 g/mol
LogP5.51
Rot. Bonds6

About 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one

5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one (PubChem CID 19245535) has the molecular formula C28H26Cl2N4O and a molecular weight of 505.45 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
PubChem CID19245535
Molecular FormulaC28H26Cl2N4O
Molecular Weight505.45 g/mol
Exact Mass504.15
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2N4O/c29-24-13-11-21(12-14-24)20-34-28(35)26(30)25(19-31-34)32-15-17-33(18-16-32)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,27H,15-18,20H2
InChIKeyGPKOAJUMMQBTQM-UHFFFAOYSA-N
XLogP5.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245533
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245531
2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 19245547
2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317765
2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
CID 133330810
4-chloro-2-[2-(4-chlorophenoxy)ethyl]-5-(4-phenylpiperazin-1-yl)pyridazin-3-one
CID 25378017
2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 133281312
2-benzyl-4-chloro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
CID 133306094
5-(4-benzhydrylpiperazin-1-yl)-4-chloropyridazin-3-amine
CID 138484102
2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
CID 133431658
2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 55346574

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one (CID 19245535) is 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one?
The InChIKey is GPKOAJUMMQBTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O/c29-24-13-11-21(12-14-24)20-34-28(35)26(30)25(19-31-34)32-15-17-33(18-16-32)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,27H,15-18,20H2.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one?
5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one has a molecular weight of 505.45 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 19245535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).