5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one

C23H28ClFN6O — CID 169422930

IUPAC5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cc(Cl)cc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28ClFN6O/c1-14-11-16(24)12-18(25)23(14)31-20(32)13-19-22(28-31)21(27-26-19)15-3-5-17(6-4-15)30-9-7-29(2)8-10-30/h3-6,11-12,19,21-22,26-28H,7-10,13H2,1-2H3
InChIKeyJSDYQZJTEXKOME-UHFFFAOYSA-N
MW458.97 g/mol
LogP2.37
Rot. Bonds3

About 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one

5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 169422930) has the molecular formula C23H28ClFN6O and a molecular weight of 458.97 g/mol. Its IUPAC name is 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID169422930
Molecular FormulaC23H28ClFN6O
Molecular Weight458.97 g/mol
Exact Mass458.20
IUPAC Name5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cc(Cl)cc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28ClFN6O/c1-14-11-16(24)12-18(25)23(14)31-20(32)13-19-22(28-31)21(27-26-19)15-3-5-17(6-4-15)30-9-7-29(2)8-10-30/h3-6,11-12,19,21-22,26-28H,7-10,13H2,1-2H3
InChIKeyJSDYQZJTEXKOME-UHFFFAOYSA-N
XLogP2.37
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one with MolForge

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Related Compounds

3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile
CID 169422937
3-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 169422987
(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 169423027
1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
CID 77464610
CID 10917762
CID 10917762
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545678
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-2-one
CID 53358224
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1353414
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2852672
4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-2-one
CID 168702108
1-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55871843

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 169422930) is 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cc(Cl)cc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is JSDYQZJTEXKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6O/c1-14-11-16(24)12-18(25)23(14)31-20(32)13-19-22(28-31)21(27-26-19)15-3-5-17(6-4-15)30-9-7-29(2)8-10-30/h3-6,11-12,19,21-22,26-28H,7-10,13H2,1-2H3.
What are the key properties of 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 458.97 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 169422930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).