4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one

C13H20BrN3O2 — CID 114443213

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
SMILESCC(O)C(C)(C)Nc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-8(18)13(2,3)16-10-6-15-17(7-9-4-5-9)12(19)11(10)14/h6,8-9,16,18H,4-5,7H2,1-3H3
InChIKeyUMMHQVBVMUJKOA-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.99
Rot. Bonds5

About 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one (PubChem CID 114443213) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
PubChem CID114443213
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
SMILESCC(O)C(C)(C)Nc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-8(18)13(2,3)16-10-6-15-17(7-9-4-5-9)12(19)11(10)14/h6,8-9,16,18H,4-5,7H2,1-3H3
InChIKeyUMMHQVBVMUJKOA-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114445579
4-bromo-2-(cyclopropylmethyl)-5-[(2-hydroxy-4-methylpentyl)amino]pyridazin-3-one
CID 107153488
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287739
4-bromo-2-(cyclopropylmethyl)-5-(2-methoxypropylamino)pyridazin-3-one
CID 102698914
4-bromo-2-(cyclopropylmethyl)-5-[(2-hydroxy-3-methoxypropyl)amino]pyridazin-3-one
CID 114438543
4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one
CID 114431893
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775
4-bromo-2-(cyclopropylmethyl)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyridazin-3-one
CID 114432134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one (CID 114443213) is 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one is CC(O)C(C)(C)Nc1cnn(CC2CC2)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
The InChIKey is UMMHQVBVMUJKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-8(18)13(2,3)16-10-6-15-17(7-9-4-5-9)12(19)11(10)14/h6,8-9,16,18H,4-5,7H2,1-3H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one has a molecular weight of 330.23 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one is sourced from PubChem (CID 114443213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).