5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one

C9H12BrN3O — CID 117105335

IUPAC5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCNC2)cc1Br
InChIInChI=1S/C9H12BrN3O/c10-8-4-7(12-13-9(8)14)3-6-1-2-11-5-6/h4,6,11H,1-3,5H2,(H,13,14)
InChIKeySZVWHUXVDNWLTL-UHFFFAOYSA-N
MW258.12 g/mol
LogP0.68
Rot. Bonds2

About 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one

5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one (PubChem CID 117105335) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
PubChem CID117105335
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCNC2)cc1Br
InChIInChI=1S/C9H12BrN3O/c10-8-4-7(12-13-9(8)14)3-6-1-2-11-5-6/h4,6,11H,1-3,5H2,(H,13,14)
InChIKeySZVWHUXVDNWLTL-UHFFFAOYSA-N
XLogP0.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
CID 117105327
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
CID 117105429
3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole
CID 84694246
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
1,5-dimethyl-3-(pyrrolidin-3-ylmethyl)pyrazole
CID 83482272
3-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine
CID 84713943
4-methyl-6-(pyrrolidin-3-ylmethyl)pyrimidin-2-amine
CID 83858474
2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine
CID 157065422
7-methyl-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054645
2-(pyrrolidin-3-ylmethyl)pyridine;hydrochloride
CID 86262770
3-chloro-6-(pyrrolidin-3-ylmethyl)pyridazine
CID 117105313
7-chloro-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054647

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one (CID 117105335) is 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one is O=c1[nH]nc(CC2CCNC2)cc1Br.
What is the InChIKey of 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one?
The InChIKey is SZVWHUXVDNWLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-8-4-7(12-13-9(8)14)3-6-1-2-11-5-6/h4,6,11H,1-3,5H2,(H,13,14).
What are the key properties of 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one?
5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one has a molecular weight of 258.12 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 117105335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).