ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C21H27N3O3 — CID 20933517

IUPACethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC1CCCCCC1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(26)20-18(22-16-8-6-4-5-7-9-16)14-19(25)24(23-20)17-12-10-15(2)11-13-17/h10-14,16,22H,3-9H2,1-2H3
InChIKeyFPZQLVNNJNHYGB-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.85
Rot. Bonds5

About ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 20933517) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID20933517
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC1CCCCCC1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(26)20-18(22-16-8-6-4-5-7-9-16)14-19(25)24(23-20)17-12-10-15(2)11-13-17/h10-14,16,22H,3-9H2,1-2H3
InChIKeyFPZQLVNNJNHYGB-UHFFFAOYSA-N
XLogP3.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(2-ethylbutanamido)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 16896990
Ethyl 4-[(3,3-diphenylpropyl)amino]-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 27646509
4-methoxy-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 8555454
Ethyl 4-(2-cyclopentylacetamido)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
CID 16896977
Ethyl 4-(4-(ethoxycarbonyl)piperazin-1-yl)-6-oxo-1-(p-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 18571461
Ethyl 1-(4-methylphenyl)-6-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)-1,6-dihydropyridazine-3-carboxylate
CID 20933516
Ethyl 4-[(3,3-diphenylpropyl)amino]-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 27646527
Ethyl 4-(4-(methoxycarbonyl)piperidin-1-yl)-6-oxo-1-(p-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 40956044
Ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanamido)-1,6-dihydropyridazine-3-carboxylate
CID 16896989
Ethyl 4-(4-(2-fluorophenyl)piperazin-1-yl)-6-oxo-1-(p-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 18571463
Ethyl 4-((4-fluorobenzyl)amino)-6-oxo-1-(p-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 18571466
Ethyl 4-((3-(dimethylamino)propyl)amino)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 18571472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 20933517) is ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC1CCCCCC1.
What is the InChIKey of ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is FPZQLVNNJNHYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-27-21(26)20-18(22-16-8-6-4-5-7-9-16)14-19(25)24(23-20)17-12-10-15(2)11-13-17/h10-14,16,22H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 20933517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).