5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one

C13H19BrN4O — CID 114444351

IUPAC5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCCC(CN)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-2-5-18-13(19)12(14)11(8-16-18)17-6-3-4-10(7-15)9-17/h2,8,10H,1,3-7,9,15H2
InChIKeyBKZTZJRMKFVWAC-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.37
Rot. Bonds4

About 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one

5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one (PubChem CID 114444351) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
PubChem CID114444351
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCCC(CN)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-2-5-18-13(19)12(14)11(8-16-18)17-6-3-4-10(7-15)9-17/h2,8,10H,1,3-7,9,15H2
InChIKeyBKZTZJRMKFVWAC-UHFFFAOYSA-N
XLogP1.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446590
4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
CID 114443592
5-[3-(aminomethyl)piperidin-1-yl]-4-chloro-2-propylpyridazin-3-one
CID 114444360
5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444225
5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one
CID 114444353
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
CID 114443647
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
CID 114443666
4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114444352
4-[3-(aminomethyl)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136972877
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one (CID 114444351) is 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(N2CCCC(CN)C2)c(Br)c1=O.
What is the InChIKey of 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one?
The InChIKey is BKZTZJRMKFVWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-2-5-18-13(19)12(14)11(8-16-18)17-6-3-4-10(7-15)9-17/h2,8,10H,1,3-7,9,15H2.
What are the key properties of 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one?
5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one has a molecular weight of 327.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114444351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).