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

C27H23N3O4 — CID 6411751

IUPACethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(C(=O)OC)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H23N3O4/c1-3-34-27(32)23-22(18-11-6-4-7-12-18)24(19-13-8-5-9-14-19)29-30-25(23)28-21-16-10-15-20(17-21)26(31)33-2/h4-17H,3H2,1-2H3,(H,28,30)
InChIKeyZUYUNPWTSCCDIE-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.52
Rot. Bonds7

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

ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6411751) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6411751
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Nameethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(C(=O)OC)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H23N3O4/c1-3-34-27(32)23-22(18-11-6-4-7-12-18)24(19-13-8-5-9-14-19)29-30-25(23)28-21-16-10-15-20(17-21)26(31)33-2/h4-17H,3H2,1-2H3,(H,28,30)
InChIKeyZUYUNPWTSCCDIE-UHFFFAOYSA-N
XLogP5.52
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 6411751) is ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Nc2cccc(C(=O)OC)c2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is ZUYUNPWTSCCDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-3-34-27(32)23-22(18-11-6-4-7-12-18)24(19-13-8-5-9-14-19)29-30-25(23)28-21-16-10-15-20(17-21)26(31)33-2/h4-17H,3H2,1-2H3,(H,28,30).
What are the key properties of ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6411751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).