4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one

C14H24BrN5O — CID 114438212

IUPAC4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC2CN(C)CCN2C)c(Br)c1=O
InChIInChI=1S/C14H24BrN5O/c1-4-5-20-14(21)13(15)12(9-17-20)16-8-11-10-18(2)6-7-19(11)3/h9,11,16H,4-8,10H2,1-3H3
InChIKeyPPEKAUDNLJTHEN-UHFFFAOYSA-N
MW358.28 g/mol
LogP1.07
Rot. Bonds5

About 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one

4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one (PubChem CID 114438212) has the molecular formula C14H24BrN5O and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one
PubChem CID114438212
Molecular FormulaC14H24BrN5O
Molecular Weight358.28 g/mol
Exact Mass357.12
IUPAC Name4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC2CN(C)CCN2C)c(Br)c1=O
InChIInChI=1S/C14H24BrN5O/c1-4-5-20-14(21)13(15)12(9-17-20)16-8-11-10-18(2)6-7-19(11)3/h9,11,16H,4-8,10H2,1-3H3
InChIKeyPPEKAUDNLJTHEN-UHFFFAOYSA-N
XLogP1.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[(4-methylmorpholin-2-yl)methylamino]-2-propylpyridazin-3-one
CID 114439861
4-bromo-5-[(3-methylcyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 107414035
4-bromo-5-[(3-hydroxycyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 106136679
4-bromo-2-ethyl-5-[(1-methylpiperidin-4-yl)methylamino]pyridazin-3-one
CID 114436218
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106027126
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-(morpholin-3-ylmethylamino)-2-propylpyridazin-3-one
CID 103549434
4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436257
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one (CID 114438212) is 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one is CCCn1ncc(NCC2CN(C)CCN2C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one?
The InChIKey is PPEKAUDNLJTHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN5O/c1-4-5-20-14(21)13(15)12(9-17-20)16-8-11-10-18(2)6-7-19(11)3/h9,11,16H,4-8,10H2,1-3H3.
What are the key properties of 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one?
4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one has a molecular weight of 358.28 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one is sourced from PubChem (CID 114438212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).