ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate

C27H25N3O2 — CID 6405478

IUPACethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cc(C)cc(C)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25N3O2/c1-4-32-27(31)24-23(20-11-7-5-8-12-20)25(21-13-9-6-10-14-21)29-30-26(24)28-22-16-18(2)15-19(3)17-22/h5-17H,4H2,1-3H3,(H,28,30)
InChIKeyRBNKHERIMIOKMW-UHFFFAOYSA-N
MW423.52 g/mol
LogP6.35
Rot. Bonds6

About ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate

ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6405478) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6405478
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Nameethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cc(C)cc(C)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25N3O2/c1-4-32-27(31)24-23(20-11-7-5-8-12-20)25(21-13-9-6-10-14-21)29-30-26(24)28-22-16-18(2)15-19(3)17-22/h5-17H,4H2,1-3H3,(H,28,30)
InChIKeyRBNKHERIMIOKMW-UHFFFAOYSA-N
XLogP6.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-m-Tolylamino-phthalazin-1-yl)-acetic acid ethyl ester
CID 2887896
Ethyl 3-[(3,4-dimethylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405477
Ethyl 3-[(4-methoxyphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6409844
Ethyl 3-{[3-(methoxycarbonyl)phenyl]amino}-5,6-diphenylpyridazine-4-carboxylate
CID 6411751
Ethyl 3-[(4-hydroxyphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 135419135
Ethyl 5,6-diphenyl-3-(phenylamino)pyridazine-4-carboxylate
CID 6405474
Ethyl 3-[(3-methylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405475
Ethyl 3-[(4-methylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405476
Ethyl 3-[(4-fluorophenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405479
Ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 6405480
Ethyl 3-[(4-ethoxyphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6409845
Ethyl 4-((4-phenylphthalazin-1-yl)amino)benzoate
CID 2869445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 6405478) is ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Nc2cc(C)cc(C)c2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is RBNKHERIMIOKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-4-32-27(31)24-23(20-11-7-5-8-12-20)25(21-13-9-6-10-14-21)29-30-26(24)28-22-16-18(2)15-19(3)17-22/h5-17H,4H2,1-3H3,(H,28,30).
What are the key properties of ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethylanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6405478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).