4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one

C13H21BrN4O — CID 106996089

IUPAC4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC2CCNC(C)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-3-6-18-13(19)12(14)11(8-16-18)17-10-4-5-15-9(2)7-10/h8-10,15,17H,3-7H2,1-2H3
InChIKeyZGHMBPYCVRXPQJ-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.97
Rot. Bonds4

About 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one

4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one (PubChem CID 106996089) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one
PubChem CID106996089
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC2CCNC(C)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-3-6-18-13(19)12(14)11(8-16-18)17-10-4-5-15-9(2)7-10/h8-10,15,17H,3-7H2,1-2H3
InChIKeyZGHMBPYCVRXPQJ-UHFFFAOYSA-N
XLogP1.97
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-chloro-2-(2-methoxyethyl)-5-[(2-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 106995934
4-bromo-5-[(3-methylcyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 107414035
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-1-methylpiperidine-2,6-dione
CID 114439706
4-bromo-5-[(3,4-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439049
4-bromo-5-(1-cyclopentylethylamino)-2-propylpyridazin-3-one
CID 114438460
4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one
CID 114440486
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
4-bromo-2-butyl-5-[(2-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114436813
4-bromo-5-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-propylpyridazin-3-one
CID 114439333
4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one
CID 104922056

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one (CID 106996089) is 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one is CCCn1ncc(NC2CCNC(C)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one?
The InChIKey is ZGHMBPYCVRXPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-3-6-18-13(19)12(14)11(8-16-18)17-10-4-5-15-9(2)7-10/h8-10,15,17H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one?
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one is sourced from PubChem (CID 106996089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).