methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate

C14H21N3O3 — CID 114394010

IUPACmethyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate
SMILESCC/C(=C/Cn1ncc(N(C)CC)cc1=O)C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-5-11(14(19)20-4)7-8-17-13(18)9-12(10-15-17)16(3)6-2/h7,9-10H,5-6,8H2,1-4H3/b11-7-
InChIKeyWAPFWLCIUUKNGD-XFFZJAGNSA-N
MW279.34 g/mol
LogP1.21
Rot. Bonds6

About methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate

methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate (PubChem CID 114394010) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate
PubChem CID114394010
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate
SMILESCC/C(=C/Cn1ncc(N(C)CC)cc1=O)C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-5-11(14(19)20-4)7-8-17-13(18)9-12(10-15-17)16(3)6-2/h7,9-10H,5-6,8H2,1-4H3/b11-7-
InChIKeyWAPFWLCIUUKNGD-XFFZJAGNSA-N
XLogP1.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate (CID 114394010) is methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate is CC/C(=C/Cn1ncc(N(C)CC)cc1=O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate?
The InChIKey is WAPFWLCIUUKNGD-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-11(14(19)20-4)7-8-17-13(18)9-12(10-15-17)16(3)6-2/h7,9-10H,5-6,8H2,1-4H3/b11-7-.
What are the key properties of methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate?
methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate is sourced from PubChem (CID 114394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).