(5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate

C17H21N3O3 — CID 69024528

IUPAC(5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate
SMILESCCCC(=O)OCc1c(-c2ccccc2)nn(CC)c(=O)c1N
InChIInChI=1S/C17H21N3O3/c1-3-8-14(21)23-11-13-15(18)17(22)20(4-2)19-16(13)12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11,18H2,1-2H3
InChIKeyLEKOZKCQUDNSBA-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.36
Rot. Bonds6

About (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate

(5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate (PubChem CID 69024528) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate.

Molecular Properties

Compound Name(5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate
PubChem CID69024528
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate
SMILESCCCC(=O)OCc1c(-c2ccccc2)nn(CC)c(=O)c1N
InChIInChI=1S/C17H21N3O3/c1-3-8-14(21)23-11-13-15(18)17(22)20(4-2)19-16(13)12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11,18H2,1-2H3
InChIKeyLEKOZKCQUDNSBA-UHFFFAOYSA-N
XLogP2.36
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate?
The IUPAC name of (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate (CID 69024528) is (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate.
What is the SMILES notation for (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate?
The canonical SMILES for (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate is CCCC(=O)OCc1c(-c2ccccc2)nn(CC)c(=O)c1N.
What is the InChIKey of (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate?
The InChIKey is LEKOZKCQUDNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-8-14(21)23-11-13-15(18)17(22)20(4-2)19-16(13)12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11,18H2,1-2H3.
What are the key properties of (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate?
(5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate has a molecular weight of 315.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate is sourced from PubChem (CID 69024528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).