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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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).