2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one

C26H28ClFN4O4S — CID 54585687

IUPAC2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C26H28ClFN4O4S/c27-20-4-3-5-22(16-20)32-26(33)25(36-23-6-1-2-7-23)24(17-29-32)30-12-14-31(15-13-30)37(34,35)18-19-8-10-21(28)11-9-19/h3-5,8-11,16-17,23H,1-2,6-7,12-15,18H2
InChIKeyYWOFENKHDBPMIH-UHFFFAOYSA-N
MW547.05 g/mol
LogP4.00
Rot. Bonds7

About 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one

2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 54585687) has the molecular formula C26H28ClFN4O4S and a molecular weight of 547.05 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
PubChem CID54585687
Molecular FormulaC26H28ClFN4O4S
Molecular Weight547.05 g/mol
Exact Mass546.15
IUPAC Name2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C26H28ClFN4O4S/c27-20-4-3-5-22(16-20)32-26(33)25(36-23-6-1-2-7-23)24(17-29-32)30-12-14-31(15-13-30)37(34,35)18-19-8-10-21(28)11-9-19/h3-5,8-11,16-17,23H,1-2,6-7,12-15,18H2
InChIKeyYWOFENKHDBPMIH-UHFFFAOYSA-N
XLogP4.00
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one (CID 54585687) is 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one is O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is YWOFENKHDBPMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4S/c27-20-4-3-5-22(16-20)32-26(33)25(36-23-6-1-2-7-23)24(17-29-32)30-12-14-31(15-13-30)37(34,35)18-19-8-10-21(28)11-9-19/h3-5,8-11,16-17,23H,1-2,6-7,12-15,18H2.
What are the key properties of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 547.05 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 54585687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).