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

C12H16BrN5O — CID 114435162

IUPAC4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2cnn(C)c2)c(Br)c1=O
InChIInChI=1S/C12H16BrN5O/c1-3-4-18-12(19)11(13)10(7-16-18)14-5-9-6-15-17(2)8-9/h6-8,14H,3-5H2,1-2H3
InChIKeyBOPRIYOBBZVXEP-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.76
Rot. Bonds5

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

4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one (PubChem CID 114435162) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
PubChem CID114435162
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2cnn(C)c2)c(Br)c1=O
InChIInChI=1S/C12H16BrN5O/c1-3-4-18-12(19)11(13)10(7-16-18)14-5-9-6-15-17(2)8-9/h6-8,14H,3-5H2,1-2H3
InChIKeyBOPRIYOBBZVXEP-UHFFFAOYSA-N
XLogP1.76
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435149
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114435159
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114437271
4-bromo-5-[(3-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432815
4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440461
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195
4-bromo-2-propyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435100
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one (CID 114435162) is 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one is CCCn1ncc(NCc2cnn(C)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one?
The InChIKey is BOPRIYOBBZVXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-3-4-18-12(19)11(13)10(7-16-18)14-5-9-6-15-17(2)8-9/h6-8,14H,3-5H2,1-2H3.
What are the key properties of 4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one?
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one has a molecular weight of 326.20 g/mol, XLogP of 1.76, 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-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one is sourced from PubChem (CID 114435162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).