3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C9H10F3N3O2 — CID 167228912

IUPAC3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(N2CC[C@H](O)C2)cc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-3-7(13-14-8(6)17)15-2-1-5(16)4-15/h3,5,16H,1-2,4H2,(H,14,17)/t5-/m0/s1
InChIKeyDHEMVOUMQGYFHG-YFKPBYRVSA-N
MW249.19 g/mol
LogP0.36
Rot. Bonds1

About 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167228912) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167228912
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(N2CC[C@H](O)C2)cc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-3-7(13-14-8(6)17)15-2-1-5(16)4-15/h3,5,16H,1-2,4H2,(H,14,17)/t5-/m0/s1
InChIKeyDHEMVOUMQGYFHG-YFKPBYRVSA-N
XLogP0.36
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine-4-carboxylic acid
CID 133054089
7-[(3S)-3-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 104892913
1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 106771825
6-[(3R)-3-hydroxypyrrolidin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 103646748
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287
3-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyridazin-6-one
CID 129497593
3-(3-hydroxypiperidin-1-yl)-1H-pyridazin-6-one
CID 121205033
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
(3R)-1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 103696653
1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 53408258
1-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74234331
(3R)-1-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]pyrrolidin-3-ol
CID 167833801

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167228912) is 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]nc(N2CC[C@H](O)C2)cc1C(F)(F)F.
What is the InChIKey of 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is DHEMVOUMQGYFHG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)6-3-7(13-14-8(6)17)15-2-1-5(16)4-15/h3,5,16H,1-2,4H2,(H,14,17)/t5-/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 249.19 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167228912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).