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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Related Compounds

1-(4-chlorobenzyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24817759
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CID 24817786
1-[2-(4-chlorophenyl)ethyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24819189
1-[2-({[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
CID 16192206
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
CID 24790234
1-[(4-chlorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24819574
1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-2-pyrrolidinone
CID 45245073
N-(4-chlorobenzyl)-3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide
CID 50970980
2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
CID 45245128
1-[1-[(3,4-Dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71883199
2-(1-{[(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-4-methyl-2-oxo-1,2,5,6-tetrahydropyridin-3-yl)-N-(5-chloro-2-{[(2,2,2-trifluoroethyl)-amino]methyl}benzyl)acetamide
CID 69521400
N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide
CID 141433348

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).