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

C21H27ClN4O — CID 133317765

IUPAC2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(CN3CCCC3)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C21H27ClN4O/c22-20-19(14-23-26(21(20)27)16-17-6-2-1-3-7-17)25-12-8-18(9-13-25)15-24-10-4-5-11-24/h1-3,6-7,14,18H,4-5,8-13,15-16H2
InChIKeyZGQILHRHXIXBPR-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.26
Rot. Bonds5

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

2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one (PubChem CID 133317765) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
PubChem CID133317765
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(CN3CCCC3)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C21H27ClN4O/c22-20-19(14-23-26(21(20)27)16-17-6-2-1-3-7-17)25-12-8-18(9-13-25)15-24-10-4-5-11-24/h1-3,6-7,14,18H,4-5,8-13,15-16H2
InChIKeyZGQILHRHXIXBPR-UHFFFAOYSA-N
XLogP3.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
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-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
CID 133330810
5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 19245547
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245533
2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 55346574
5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
CID 19245535
5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-benzyl-4-chloropyridazin-3-one
CID 133271704
4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 133317815
2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
CID 133431658
2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 133281312

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one (CID 133317765) is 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCC(CN3CCCC3)CC2)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is ZGQILHRHXIXBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c22-20-19(14-23-26(21(20)27)16-17-6-2-1-3-7-17)25-12-8-18(9-13-25)15-24-10-4-5-11-24/h1-3,6-7,14,18H,4-5,8-13,15-16H2.
What are the key properties of 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 386.93 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133317765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).