methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate

C14H19ClN2O3 — CID 168984531

IUPACmethyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)cc(C2CC2)c1=O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)6-11(14(19)20-3)17-13(18)10(9-4-5-9)7-12(15)16-17/h7-9,11H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyKJZGHXGKCGPDCW-NSHDSACASA-N
MW298.77 g/mol
LogP2.53
Rot. Bonds5

About methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate

methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate (PubChem CID 168984531) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate
PubChem CID168984531
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)cc(C2CC2)c1=O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)6-11(14(19)20-3)17-13(18)10(9-4-5-9)7-12(15)16-17/h7-9,11H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyKJZGHXGKCGPDCW-NSHDSACASA-N
XLogP2.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate (CID 168984531) is methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(Cl)cc(C2CC2)c1=O.
What is the InChIKey of methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The InChIKey is KJZGHXGKCGPDCW-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)6-11(14(19)20-3)17-13(18)10(9-4-5-9)7-12(15)16-17/h7-9,11H,4-6H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate has a molecular weight of 298.77 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-4-methylpentanoate is sourced from PubChem (CID 168984531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).