4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

C21H23ClF2N4O3 — CID 138472118

IUPAC4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1Cc1ccccc1C(F)F
InChIInChI=1S/C21H23ClF2N4O3/c22-19-16(11-25-28(21(19)30)18-7-3-4-10-31-18)26-8-9-27(17(29)13-26)12-14-5-1-2-6-15(14)20(23)24/h1-2,5-6,11,18,20H,3-4,7-10,12-13H2
InChIKeyJUUMPMAURCIZDB-UHFFFAOYSA-N
MW452.89 g/mol
LogP3.38
Rot. Bonds5

About 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138472118) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138472118
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC Name4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1Cc1ccccc1C(F)F
InChIInChI=1S/C21H23ClF2N4O3/c22-19-16(11-25-28(21(19)30)18-7-3-4-10-31-18)26-8-9-27(17(29)13-26)12-14-5-1-2-6-15(14)20(23)24/h1-2,5-6,11,18,20H,3-4,7-10,12-13H2
InChIKeyJUUMPMAURCIZDB-UHFFFAOYSA-N
XLogP3.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138472118) is 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is O=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1Cc1ccccc1C(F)F.
What is the InChIKey of 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is JUUMPMAURCIZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c22-19-16(11-25-28(21(19)30)18-7-3-4-10-31-18)26-8-9-27(17(29)13-26)12-14-5-1-2-6-15(14)20(23)24/h1-2,5-6,11,18,20H,3-4,7-10,12-13H2.
What are the key properties of 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 452.89 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138472118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).