methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate

C13H18N2O3 — CID 66875241

IUPACmethyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(CC1CCCC1)n1ncccc1=O
InChIInChI=1S/C13H18N2O3/c1-18-13(17)11(9-10-5-2-3-6-10)15-12(16)7-4-8-14-15/h4,7-8,10-11H,2-3,5-6,9H2,1H3
InChIKeyGSDSIBMTPYEPOV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds4

About methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate

methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate (PubChem CID 66875241) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate
PubChem CID66875241
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(CC1CCCC1)n1ncccc1=O
InChIInChI=1S/C13H18N2O3/c1-18-13(17)11(9-10-5-2-3-6-10)15-12(16)7-4-8-14-15/h4,7-8,10-11H,2-3,5-6,9H2,1H3
InChIKeyGSDSIBMTPYEPOV-UHFFFAOYSA-N
XLogP1.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate (CID 66875241) is methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate is COC(=O)C(CC1CCCC1)n1ncccc1=O.
What is the InChIKey of methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate?
The InChIKey is GSDSIBMTPYEPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-13(17)11(9-10-5-2-3-6-10)15-12(16)7-4-8-14-15/h4,7-8,10-11H,2-3,5-6,9H2,1H3.
What are the key properties of methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate?
methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate has a molecular weight of 250.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-(6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 66875241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).