4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide

C25H22ClN5O3 — CID 42834297

IUPAC4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1cnn(-c2cccc(Cl)c2)c(=O)c1Nc1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C25H22ClN5O3/c1-2-34-22-16-29-31(21-7-3-6-19(26)13-21)25(33)23(22)30-20-10-8-18(9-11-20)24(32)28-15-17-5-4-12-27-14-17/h3-14,16,30H,2,15H2,1H3,(H,28,32)
InChIKeyYJUIZSGDLGOGSS-UHFFFAOYSA-N
MW475.94 g/mol
LogP4.35
Rot. Bonds8

About 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide

4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42834297) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42834297
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC Name4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1cnn(-c2cccc(Cl)c2)c(=O)c1Nc1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C25H22ClN5O3/c1-2-34-22-16-29-31(21-7-3-6-19(26)13-21)25(33)23(22)30-20-10-8-18(9-11-20)24(32)28-15-17-5-4-12-27-14-17/h3-14,16,30H,2,15H2,1H3,(H,28,32)
InChIKeyYJUIZSGDLGOGSS-UHFFFAOYSA-N
XLogP4.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46002819
3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 669602
4-[[5-(2,3-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46148880
4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 42833437
4-ethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 673607
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437
3-[[2-(4-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 46146882
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238
3-[(2-benzyl-5-ethoxy-3-oxopyridazin-4-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835292
4-(ethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 62184718
4-[[5-(3-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(3-methylbutyl)benzamide
CID 46001056
2-(2-ethoxyphenyl)-1,3-dioxo-N-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 3405367

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide (CID 42834297) is 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide is CCOc1cnn(-c2cccc(Cl)c2)c(=O)c1Nc1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is YJUIZSGDLGOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-2-34-22-16-29-31(21-7-3-6-19(26)13-21)25(33)23(22)30-20-10-8-18(9-11-20)24(32)28-15-17-5-4-12-27-14-17/h3-14,16,30H,2,15H2,1H3,(H,28,32).
What are the key properties of 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 475.94 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42834297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).