4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one

C8H12BrN3O2 — CID 96536751

IUPAC4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
SMILESC[C@H](O)CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-5(13)3-10-6-4-11-12(2)8(14)7(6)9/h4-5,10,13H,3H2,1-2H3/t5-/m0/s1
InChIKeyRCXYUEWQUASYBC-YFKPBYRVSA-N
MW262.11 g/mol
LogP0.34
Rot. Bonds3

About 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one

4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one (PubChem CID 96536751) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
PubChem CID96536751
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
SMILESC[C@H](O)CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-5(13)3-10-6-4-11-12(2)8(14)7(6)9/h4-5,10,13H,3H2,1-2H3/t5-/m0/s1
InChIKeyRCXYUEWQUASYBC-YFKPBYRVSA-N
XLogP0.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102699013
4-Bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731267
4-Bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858506
4-Bromo-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646820
4-Bromo-2-prop-2-ynyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646822
5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridazin-6-one
CID 105646829
4-Bromo-2-(2-hydroxyethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646928
4-Bromo-2-(2,2,2-trifluoroethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646931
4-Bromo-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647039
4-Bromo-2-[2-(dimethylamino)ethyl]-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647087
4-Bromo-2-propyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647089
4-Bromo-2-(2-methylpropyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647149

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one (CID 96536751) is 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one is C[C@H](O)CNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
The InChIKey is RCXYUEWQUASYBC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-5(13)3-10-6-4-11-12(2)8(14)7(6)9/h4-5,10,13H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one has a molecular weight of 262.11 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[(2S)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 96536751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).