4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one

C14H21BrN4O — CID 114445214

IUPAC4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one
SMILESCC1CN(c2cnn(CC3CC3)c(=O)c2Br)CC(C)N1
InChIInChI=1S/C14H21BrN4O/c1-9-6-18(7-10(2)17-9)12-5-16-19(8-11-3-4-11)14(20)13(12)15/h5,9-11,17H,3-4,6-8H2,1-2H3
InChIKeyWPIFLUKEPFDCTM-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.60
Rot. Bonds3

About 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one (PubChem CID 114445214) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one
PubChem CID114445214
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one
SMILESCC1CN(c2cnn(CC3CC3)c(=O)c2Br)CC(C)N1
InChIInChI=1S/C14H21BrN4O/c1-9-6-18(7-10(2)17-9)12-5-16-19(8-11-3-4-11)14(20)13(12)15/h5,9-11,17H,3-4,6-8H2,1-2H3
InChIKeyWPIFLUKEPFDCTM-UHFFFAOYSA-N
XLogP1.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445229
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
4-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114443213
4-bromo-2-(cyclopropylmethyl)-5-[(2-methylcyclohexyl)methylamino]pyridazin-3-one
CID 114436117
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114434107
4-bromo-2-(cyclopropylmethyl)-5-(hexan-2-ylamino)pyridazin-3-one
CID 114436921

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one (CID 114445214) is 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one is CC1CN(c2cnn(CC3CC3)c(=O)c2Br)CC(C)N1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is WPIFLUKEPFDCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-9-6-18(7-10(2)17-9)12-5-16-19(8-11-3-4-11)14(20)13(12)15/h5,9-11,17H,3-4,6-8H2,1-2H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 341.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114445214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).