methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate

C12H17ClN4O3 — CID 114435307

IUPACmethyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCN(C)C2)c(Cl)c1=O
InChIInChI=1S/C12H17ClN4O3/c1-16-4-3-8(6-16)15-9-5-14-17(7-10(18)20-2)12(19)11(9)13/h5,8,15H,3-4,6-7H2,1-2H3
InChIKeyZROYHNGFNNTBDL-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.19
Rot. Bonds4

About methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114435307) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID114435307
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Namemethyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCN(C)C2)c(Cl)c1=O
InChIInChI=1S/C12H17ClN4O3/c1-16-4-3-8(6-16)15-9-5-14-17(7-10(18)20-2)12(19)11(9)13/h5,8,15H,3-4,6-7H2,1-2H3
InChIKeyZROYHNGFNNTBDL-UHFFFAOYSA-N
XLogP0.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate (CID 114435307) is methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCN(C)C2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is ZROYHNGFNNTBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-16-4-3-8(6-16)15-9-5-14-17(7-10(18)20-2)12(19)11(9)13/h5,8,15H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 300.75 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114435307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).