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

C20H23Cl3N4O — CID 133317815

IUPAC4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCC(CN3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C20H23Cl3N4O/c21-16-11-15(27-20(28)19(23)17(22)12-24-27)3-4-18(16)26-9-5-14(6-10-26)13-25-7-1-2-8-25/h3-4,11-12,14H,1-2,5-10,13H2
InChIKeyKKMWIWHBHMZEPJ-UHFFFAOYSA-N
MW441.79 g/mol
LogP4.50
Rot. Bonds4

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

4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one (PubChem CID 133317815) has the molecular formula C20H23Cl3N4O and a molecular weight of 441.79 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
PubChem CID133317815
Molecular FormulaC20H23Cl3N4O
Molecular Weight441.79 g/mol
Exact Mass440.09
IUPAC Name4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCC(CN3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C20H23Cl3N4O/c21-16-11-15(27-20(28)19(23)17(22)12-24-27)3-4-18(16)26-9-5-14(6-10-26)13-25-7-1-2-8-25/h3-4,11-12,14H,1-2,5-10,13H2
InChIKeyKKMWIWHBHMZEPJ-UHFFFAOYSA-N
XLogP4.50
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.79
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
4,5-dichloro-2-[3-chloro-4-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]phenyl]pyridazin-3-one
CID 112841181
2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
CID 133453709
4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one
CID 47983009
2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
CID 133322993
4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 55828998
N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide
CID 133274900
4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
CID 133474480
N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide
CID 133354814
4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
CID 126806694
2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317765
4,5-dichloro-2-[3-chloro-4-[(2R)-2-phenylmorpholin-4-yl]phenyl]pyridazin-3-one
CID 95345237

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one (CID 133317815) is 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCC(CN3CCCC3)CC2)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one?
The InChIKey is KKMWIWHBHMZEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl3N4O/c21-16-11-15(27-20(28)19(23)17(22)12-24-27)3-4-18(16)26-9-5-14(6-10-26)13-25-7-1-2-8-25/h3-4,11-12,14H,1-2,5-10,13H2.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one has a molecular weight of 441.79 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one is sourced from PubChem (CID 133317815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).