methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate

C16H22N2O4 — CID 175588064

IUPACmethyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1nc(CC=O)c(C2CC2)cc1=O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22-3)18-15(20)9-12(11-4-5-11)13(17-18)6-7-19/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyHPUQVSJPFRZDQP-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.62
Rot. Bonds7

About methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate

methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate (PubChem CID 175588064) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate
PubChem CID175588064
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1nc(CC=O)c(C2CC2)cc1=O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22-3)18-15(20)9-12(11-4-5-11)13(17-18)6-7-19/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyHPUQVSJPFRZDQP-UHFFFAOYSA-N
XLogP1.62
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
CID 177063030
methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
CID 170026444
methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
CID 168984621
methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate
CID 170028443
methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate
CID 71606975
methyl 3-cyclopentyl-2-(4-hydroxy-6-oxopyridazin-1-yl)propanoate
CID 66875430
methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate
CID 169191961
methyl (2S)-2-[[5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carbonyl]amino]-4-methylpentanoate
CID 71087876
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 175588053
methyl 2-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-4-methylpentanoate
CID 47158124
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate (CID 175588064) is methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate is COC(=O)C(CC(C)C)n1nc(CC=O)c(C2CC2)cc1=O.
What is the InChIKey of methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
The InChIKey is HPUQVSJPFRZDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22-3)18-15(20)9-12(11-4-5-11)13(17-18)6-7-19/h7,9-11,14H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate has a molecular weight of 306.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 175588064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).