4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C14H12F3N3O2 — CID 146219080

IUPAC4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3ccccc3[C@@H]2CO)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-5,11,21H,6-7H2,(H,19,22)/t11-/m0/s1
InChIKeyDNOPMHLABVAUEL-NSHDSACASA-N
MW311.26 g/mol
LogP1.84
Rot. Bonds2

About 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219080) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219080
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3ccccc3[C@@H]2CO)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-5,11,21H,6-7H2,(H,19,22)/t11-/m0/s1
InChIKeyDNOPMHLABVAUEL-NSHDSACASA-N
XLogP1.84
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
CID 146218924
2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 146231772
6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 170219909
4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218828
4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231720
6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146561938
6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358153
6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218031
4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173463
4-[1-[[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192578
(2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile
CID 167134173
4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219240

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219080) is 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3ccccc3[C@@H]2CO)c1C(F)(F)F.
What is the InChIKey of 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is DNOPMHLABVAUEL-NSHDSACASA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-5,11,21H,6-7H2,(H,19,22)/t11-/m0/s1.
What are the key properties of 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 311.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).