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

C25H28ClN5O4S — CID 54581887

IUPAC2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O4S/c26-20-4-3-5-21(16-20)31-25(32)24(35-22-6-1-2-7-22)23(17-28-31)29-12-14-30(15-13-29)36(33,34)18-19-8-10-27-11-9-19/h3-5,8-11,16-17,22H,1-2,6-7,12-15,18H2
InChIKeyYFWRXCQJEDBWNK-UHFFFAOYSA-N
MW530.05 g/mol
LogP3.25
Rot. Bonds7

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

2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 54581887) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
PubChem CID54581887
Molecular FormulaC25H28ClN5O4S
Molecular Weight530.05 g/mol
Exact Mass529.16
IUPAC Name2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O4S/c26-20-4-3-5-21(16-20)31-25(32)24(35-22-6-1-2-7-22)23(17-28-31)29-12-14-30(15-13-29)36(33,34)18-19-8-10-27-11-9-19/h3-5,8-11,16-17,22H,1-2,6-7,12-15,18H2
InChIKeyYFWRXCQJEDBWNK-UHFFFAOYSA-N
XLogP3.25
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one (CID 54581887) is 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one is O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is YFWRXCQJEDBWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S/c26-20-4-3-5-21(16-20)31-25(32)24(35-22-6-1-2-7-22)23(17-28-31)29-12-14-30(15-13-29)36(33,34)18-19-8-10-27-11-9-19/h3-5,8-11,16-17,22H,1-2,6-7,12-15,18H2.
What are the key properties of 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 530.05 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 54581887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).