4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C9H12F3N3O2 — CID 156733455

IUPAC4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5(4-17-2)14-6-3-13-15-8(16)7(6)9(10,11)12/h3,5H,4H2,1-2H3,(H2,14,15,16)/t5-/m0/s1
InChIKeyKJNCOSFPUUJQAK-YFKPBYRVSA-N
MW251.21 g/mol
LogP1.24
Rot. Bonds4

About 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 156733455) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID156733455
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5(4-17-2)14-6-3-13-15-8(16)7(6)9(10,11)12/h3,5H,4H2,1-2H3,(H2,14,15,16)/t5-/m0/s1
InChIKeyKJNCOSFPUUJQAK-YFKPBYRVSA-N
XLogP1.24
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 156733455) is 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is COC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is KJNCOSFPUUJQAK-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5(4-17-2)14-6-3-13-15-8(16)7(6)9(10,11)12/h3,5H,4H2,1-2H3,(H2,14,15,16)/t5-/m0/s1.
What are the key properties of 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 251.21 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 156733455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).