N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide

C18H19Cl3N4O2 — CID 133274900

IUPACN-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C18H19Cl3N4O2/c1-11(26)22-8-12-3-2-6-24(10-12)16-5-4-13(7-14(16)19)25-18(27)17(21)15(20)9-23-25/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,22,26)
InChIKeyVBIHZRGMHUVKLD-UHFFFAOYSA-N
MW429.74 g/mol
LogP3.55
Rot. Bonds4

About N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide

N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide (PubChem CID 133274900) has the molecular formula C18H19Cl3N4O2 and a molecular weight of 429.74 g/mol. Its IUPAC name is N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide
PubChem CID133274900
Molecular FormulaC18H19Cl3N4O2
Molecular Weight429.74 g/mol
Exact Mass428.06
IUPAC NameN-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C18H19Cl3N4O2/c1-11(26)22-8-12-3-2-6-24(10-12)16-5-4-13(7-14(16)19)25-18(27)17(21)15(20)9-23-25/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,22,26)
InChIKeyVBIHZRGMHUVKLD-UHFFFAOYSA-N
XLogP3.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

N-[[1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]piperidin-3-yl]methyl]acetamide
CID 133274906
4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one
CID 47983009
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-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 133317815
4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
CID 133474480
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
4-chloro-2-(3-chloro-4-methylphenyl)-5-(3-ethoxypiperidin-1-yl)pyridazin-3-one
CID 47983005
4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
CID 126806694
4,5-dichloro-2-[3-chloro-4-[(2R)-2-phenylmorpholin-4-yl]phenyl]pyridazin-3-one
CID 95345237
2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
CID 133453709
2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-N-(cyclopropylmethyl)acetamide
CID 133441864

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide (CID 133274900) is N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide is CC(=O)NCC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1.
What is the InChIKey of N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is VBIHZRGMHUVKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N4O2/c1-11(26)22-8-12-3-2-6-24(10-12)16-5-4-13(7-14(16)19)25-18(27)17(21)15(20)9-23-25/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,22,26).
What are the key properties of N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide?
N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 429.74 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 133274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).