2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

C22H25ClN6O2 — CID 90517862

IUPAC2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)N3CCN(c4ccccc4Cl)CC3)n2)n1
InChIInChI=1S/C22H25ClN6O2/c1-15-14-16(2)28(24-15)20-8-9-21(30)29(25-20)17(3)22(31)27-12-10-26(11-13-27)19-7-5-4-6-18(19)23/h4-9,14,17H,10-13H2,1-3H3
InChIKeySSYGCGLGIXQBSB-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.61
Rot. Bonds4

About 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (PubChem CID 90517862) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
PubChem CID90517862
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)N3CCN(c4ccccc4Cl)CC3)n2)n1
InChIInChI=1S/C22H25ClN6O2/c1-15-14-16(2)28(24-15)20-8-9-21(30)29(25-20)17(3)22(31)27-12-10-26(11-13-27)19-7-5-4-6-18(19)23/h4-9,14,17H,10-13H2,1-3H3
InChIKeySSYGCGLGIXQBSB-UHFFFAOYSA-N
XLogP2.61
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (CID 90517862) is 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)N3CCN(c4ccccc4Cl)CC3)n2)n1.
What is the InChIKey of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The InChIKey is SSYGCGLGIXQBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-15-14-16(2)28(24-15)20-8-9-21(30)29(25-20)17(3)22(31)27-12-10-26(11-13-27)19-7-5-4-6-18(19)23/h4-9,14,17H,10-13H2,1-3H3.
What are the key properties of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one has a molecular weight of 440.94 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 90517862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).