4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C9H12F3N3O3 — CID 167173467

IUPAC4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOC[C@@H](CO)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-18-4-5(3-16)14-6-2-13-15-8(17)7(6)9(10,11)12/h2,5,16H,3-4H2,1H3,(H2,14,15,17)/t5-/m1/s1
InChIKeyYBUNULHAZYIKMF-RXMQYKEDSA-N
MW267.21 g/mol
LogP0.21
Rot. Bonds5

About 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167173467) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167173467
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOC[C@@H](CO)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-18-4-5(3-16)14-6-2-13-15-8(17)7(6)9(10,11)12/h2,5,16H,3-4H2,1H3,(H2,14,15,17)/t5-/m1/s1
InChIKeyYBUNULHAZYIKMF-RXMQYKEDSA-N
XLogP0.21
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167173467) is 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is COC[C@@H](CO)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is YBUNULHAZYIKMF-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-18-4-5(3-16)14-6-2-13-15-8(17)7(6)9(10,11)12/h2,5,16H,3-4H2,1H3,(H2,14,15,17)/t5-/m1/s1.
What are the key properties of 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 267.21 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167173467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).