2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one

C23H31ClN4O3S — CID 118350540

IUPAC2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
SMILESCC1CCC(Oc2c(N3CCN(S(=O)C(C)C)CC3)cnn(-c3cccc(Cl)c3)c2=O)C1
InChIInChI=1S/C23H31ClN4O3S/c1-16(2)32(30)27-11-9-26(10-12-27)21-15-25-28(19-6-4-5-18(24)14-19)23(29)22(21)31-20-8-7-17(3)13-20/h4-6,14-17,20H,7-13H2,1-3H3
InChIKeyGCPHNCSVRDEWOB-UHFFFAOYSA-N
MW479.05 g/mol
LogP3.65
Rot. Bonds6

About 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one

2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one (PubChem CID 118350540) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
PubChem CID118350540
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Name2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
SMILESCC1CCC(Oc2c(N3CCN(S(=O)C(C)C)CC3)cnn(-c3cccc(Cl)c3)c2=O)C1
InChIInChI=1S/C23H31ClN4O3S/c1-16(2)32(30)27-11-9-26(10-12-27)21-15-25-28(19-6-4-5-18(24)14-19)23(29)22(21)31-20-8-7-17(3)13-20/h4-6,14-17,20H,7-13H2,1-3H3
InChIKeyGCPHNCSVRDEWOB-UHFFFAOYSA-N
XLogP3.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one with MolForge

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Related Compounds

4-cyclopentyloxy-2-[3-(dimethylamino)phenyl]-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
CID 71066143
tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552057
tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552126
2-(3-chlorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-[(1,1,3,3-tetramethyl-2H-inden-2-yl)oxy]pyridazin-3-one;1,1,3,3-tetramethyl-2H-inden-2-ol
CID 159226741
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 54585687
N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide
CID 118351127
2-(3-chlorophenyl)-5-[4-[3-methoxy-2-(methoxymethyl)propyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350717
CID 163513563
CID 163513563
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]piperidin-4-amine
CID 117210766
2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 145479018
2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350859
[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174387955

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one (CID 118350540) is 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one is CC1CCC(Oc2c(N3CCN(S(=O)C(C)C)CC3)cnn(-c3cccc(Cl)c3)c2=O)C1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is GCPHNCSVRDEWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3S/c1-16(2)32(30)27-11-9-26(10-12-27)21-15-25-28(19-6-4-5-18(24)14-19)23(29)22(21)31-20-8-7-17(3)13-20/h4-6,14-17,20H,7-13H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one?
2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 479.05 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 118350540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).