4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one

C14H21BrN4O3 — CID 133377476

IUPAC4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one
SMILESCOCCC(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C14H21BrN4O3/c1-18-14(21)13(15)11(9-16-18)17-10-3-6-19(7-4-10)12(20)5-8-22-2/h9-10,17H,3-8H2,1-2H3
InChIKeyWRFSZFQNEGILPX-UHFFFAOYSA-N
MW373.25 g/mol
LogP0.98
Rot. Bonds5

About 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one

4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one (PubChem CID 133377476) has the molecular formula C14H21BrN4O3 and a molecular weight of 373.25 g/mol. Its IUPAC name is 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one
PubChem CID133377476
Molecular FormulaC14H21BrN4O3
Molecular Weight373.25 g/mol
Exact Mass372.08
IUPAC Name4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one
SMILESCOCCC(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C14H21BrN4O3/c1-18-14(21)13(15)11(9-16-18)17-10-3-6-19(7-4-10)12(20)5-8-22-2/h9-10,17H,3-8H2,1-2H3
InChIKeyWRFSZFQNEGILPX-UHFFFAOYSA-N
XLogP0.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one (CID 133377476) is 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one is COCCC(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is WRFSZFQNEGILPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O3/c1-18-14(21)13(15)11(9-16-18)17-10-3-6-19(7-4-10)12(20)5-8-22-2/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one?
4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 373.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133377476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).