2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one

C22H22ClFN4O — CID 133330810

IUPAC2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(Nc3ccccc3F)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C22H22ClFN4O/c23-21-20(14-25-28(22(21)29)15-16-6-2-1-3-7-16)27-12-10-17(11-13-27)26-19-9-5-4-8-18(19)24/h1-9,14,17,26H,10-13,15H2
InChIKeyXOBXAPHPPRTLTI-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.16
Rot. Bonds5

About 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one

2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one (PubChem CID 133330810) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
PubChem CID133330810
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(Nc3ccccc3F)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C22H22ClFN4O/c23-21-20(14-25-28(22(21)29)15-16-6-2-1-3-7-16)27-12-10-17(11-13-27)26-19-9-5-4-8-18(19)24/h1-9,14,17,26H,10-13,15H2
InChIKeyXOBXAPHPPRTLTI-UHFFFAOYSA-N
XLogP4.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-1H-pyridazin-6-one
CID 133330747
2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245533
4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133330827
2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317765
5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 19245547
2-benzyl-4-chloro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
CID 133306094
2-benzyl-4-chloro-5-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]pyridazin-3-one
CID 133278022
5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
CID 19245535
2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
CID 133431658
5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
CID 133330842
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245531

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one (CID 133330810) is 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCC(Nc3ccccc3F)CC2)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one?
The InChIKey is XOBXAPHPPRTLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-21-20(14-25-28(22(21)29)15-16-6-2-1-3-7-16)27-12-10-17(11-13-27)26-19-9-5-4-8-18(19)24/h1-9,14,17,26H,10-13,15H2.
What are the key properties of 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one?
2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one has a molecular weight of 412.90 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133330810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).