2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide

C20H21Cl3N6O2 — CID 142690401

IUPAC2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide
SMILESCNCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)cnn(CCn2cc(Cl)cn2)c1=O
InChIInChI=1S/C20H21Cl3N6O2/c1-24-8-13-2-3-15(21)6-14(13)9-25-19(30)7-17-18(23)11-27-29(20(17)31)5-4-28-12-16(22)10-26-28/h2-3,6,10-12,24H,4-5,7-9H2,1H3,(H,25,30)
InChIKeyHQGOWBZQLWVZPL-UHFFFAOYSA-N
MW483.79 g/mol
LogP2.68
Rot. Bonds9

About 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide

2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide (PubChem CID 142690401) has the molecular formula C20H21Cl3N6O2 and a molecular weight of 483.79 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide
PubChem CID142690401
Molecular FormulaC20H21Cl3N6O2
Molecular Weight483.79 g/mol
Exact Mass482.08
IUPAC Name2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide
SMILESCNCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)cnn(CCn2cc(Cl)cn2)c1=O
InChIInChI=1S/C20H21Cl3N6O2/c1-24-8-13-2-3-15(21)6-14(13)9-25-19(30)7-17-18(23)11-27-29(20(17)31)5-4-28-12-16(22)10-26-28/h2-3,6,10-12,24H,4-5,7-9H2,1H3,(H,25,30)
InChIKeyHQGOWBZQLWVZPL-UHFFFAOYSA-N
XLogP2.68
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.79
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide (CID 142690401) is 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide is CNCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)cnn(CCn2cc(Cl)cn2)c1=O.
What is the InChIKey of 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide?
The InChIKey is HQGOWBZQLWVZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N6O2/c1-24-8-13-2-3-15(21)6-14(13)9-25-19(30)7-17-18(23)11-27-29(20(17)31)5-4-28-12-16(22)10-26-28/h2-3,6,10-12,24H,4-5,7-9H2,1H3,(H,25,30).
What are the key properties of 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide?
2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide has a molecular weight of 483.79 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-(4-chloropyrazol-1-yl)ethyl]-3-oxopyridazin-4-yl]-N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 142690401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).