4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

C21H28ClN5O2 — CID 167068745

IUPAC4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCCc1ncccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H28ClN5O2/c1-2-17-16(6-5-8-23-17)15-25-9-11-26(12-10-25)18-14-24-27(21(28)20(18)22)19-7-3-4-13-29-19/h5-6,8,14,19H,2-4,7,9-13,15H2,1H3
InChIKeyVUCGTKKYOULRSN-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.88
Rot. Bonds5

About 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 167068745) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID167068745
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCCc1ncccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H28ClN5O2/c1-2-17-16(6-5-8-23-17)15-25-9-11-26(12-10-25)18-14-24-27(21(28)20(18)22)19-7-3-4-13-29-19/h5-6,8,14,19H,2-4,7,9-13,15H2,1H3
InChIKeyVUCGTKKYOULRSN-UHFFFAOYSA-N
XLogP2.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 164771779
4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 138471960
4-chloro-5-(4-hydroxypiperidin-1-yl)-2-(oxan-2-yl)pyridazin-3-one
CID 138472198
5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one
CID 168818613
4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471755
4-chloro-5-[(2R)-2-methyl-4-[1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138483907
4-chloro-2-(oxan-2-yl)-5-[1-[[2-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138483946
2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one
CID 49225752
4-chloro-5-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 167528623
4-chloro-2-(oxan-2-yl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138472297
5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472244
4,5-dichloro-2-[(2R)-oxan-2-yl]pyridazin-3-one
CID 97110887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 167068745) is 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is CCc1ncccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is VUCGTKKYOULRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-2-17-16(6-5-8-23-17)15-25-9-11-26(12-10-25)18-14-24-27(21(28)20(18)22)19-7-3-4-13-29-19/h5-6,8,14,19H,2-4,7,9-13,15H2,1H3.
What are the key properties of 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 417.94 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 167068745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).