methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate

C22H18ClN5O3 — CID 36597870

IUPACmethyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(NCc2cnn(-c3ccccc3)c2)c(Cl)c1=O
InChIInChI=1S/C22H18ClN5O3/c1-31-22(30)17-9-5-6-10-19(17)28-21(29)20(23)18(13-26-28)24-11-15-12-25-27(14-15)16-7-3-2-4-8-16/h2-10,12-14,24H,11H2,1H3
InChIKeyJJJPUQLAVJCQCW-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.47
Rot. Bonds6

About methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate

methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate (PubChem CID 36597870) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
PubChem CID36597870
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Namemethyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(NCc2cnn(-c3ccccc3)c2)c(Cl)c1=O
InChIInChI=1S/C22H18ClN5O3/c1-31-22(30)17-9-5-6-10-19(17)28-21(29)20(23)18(13-26-28)24-11-15-12-25-27(14-15)16-7-3-2-4-8-16/h2-10,12-14,24H,11H2,1H3
InChIKeyJJJPUQLAVJCQCW-UHFFFAOYSA-N
XLogP3.47
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
CID 133445021
methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
CID 133277487
methyl 2-[5-chloro-6-oxo-4-(pyrazolo[1,5-a]pyrimidin-7-ylmethylamino)pyridazin-1-yl]benzoate
CID 133439833
methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate
CID 32802441
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 43823571
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 133338729
methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
4-chloro-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-2-phenylpyridazin-3-one
CID 133309689
4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 107631770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate (CID 36597870) is methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate is COC(=O)c1ccccc1-n1ncc(NCc2cnn(-c3ccccc3)c2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate?
The InChIKey is JJJPUQLAVJCQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-31-22(30)17-9-5-6-10-19(17)28-21(29)20(23)18(13-26-28)24-11-15-12-25-27(14-15)16-7-3-2-4-8-16/h2-10,12-14,24H,11H2,1H3.
What are the key properties of methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate?
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate has a molecular weight of 435.87 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate is sourced from PubChem (CID 36597870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).