4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one

C14H23BrN4O — CID 114445066

IUPAC4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCC2CCNC2)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-10(2)9-19-14(20)13(15)12(8-18-19)17-6-4-11-3-5-16-7-11/h8,10-11,16-17H,3-7,9H2,1-2H3
InChIKeyTWJYJAAOQUCEKE-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.07
Rot. Bonds6

About 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one

4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one (PubChem CID 114445066) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
PubChem CID114445066
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCC2CCNC2)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-10(2)9-19-14(20)13(15)12(8-18-19)17-6-4-11-3-5-16-7-11/h8,10-11,16-17H,3-7,9H2,1-2H3
InChIKeyTWJYJAAOQUCEKE-UHFFFAOYSA-N
XLogP2.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(2-methylpropyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445044
4-bromo-2-ethyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445059
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445060
4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445051
4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
CID 114444002
4-bromo-2-(2-methylpropyl)-5-(piperidin-3-ylamino)pyridazin-3-one
CID 114445023
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
CID 114446545
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-(2-methylpropyl)pyridazin-3-one
CID 114446681
4-chloro-5-(2-cyclopentylethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434019
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743
4-chloro-2-(2-methylpropyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-one
CID 114444303

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one (CID 114445066) is 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one is CC(C)Cn1ncc(NCCC2CCNC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
The InChIKey is TWJYJAAOQUCEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-10(2)9-19-14(20)13(15)12(8-18-19)17-6-4-11-3-5-16-7-11/h8,10-11,16-17H,3-7,9H2,1-2H3.
What are the key properties of 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one has a molecular weight of 343.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one is sourced from PubChem (CID 114445066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).