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

C14H21N3O3 — CID 114394089

IUPAC(Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCCCN(C)c1cnn(C/C=C(/CC)C(=O)O)c(=O)c1
InChIInChI=1S/C14H21N3O3/c1-4-7-16(3)12-9-13(18)17(15-10-12)8-6-11(5-2)14(19)20/h6,9-10H,4-5,7-8H2,1-3H3,(H,19,20)/b11-6-
InChIKeyWUOHLGPPGJUIOC-WDZFZDKYSA-N
MW279.34 g/mol
LogP1.51
Rot. Bonds7

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

(Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (PubChem CID 114394089) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
PubChem CID114394089
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCCCN(C)c1cnn(C/C=C(/CC)C(=O)O)c(=O)c1
InChIInChI=1S/C14H21N3O3/c1-4-7-16(3)12-9-13(18)17(15-10-12)8-6-11(5-2)14(19)20/h6,9-10H,4-5,7-8H2,1-3H3,(H,19,20)/b11-6-
InChIKeyWUOHLGPPGJUIOC-WDZFZDKYSA-N
XLogP1.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (CID 114394089) is (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is CCCN(C)c1cnn(C/C=C(/CC)C(=O)O)c(=O)c1.
What is the InChIKey of (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The InChIKey is WUOHLGPPGJUIOC-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-7-16(3)12-9-13(18)17(15-10-12)8-6-11(5-2)14(19)20/h6,9-10H,4-5,7-8H2,1-3H3,(H,19,20)/b11-6-.
What are the key properties of (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
(Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 114394089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).