5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one

C12H15F3N4O2 — CID 146139370

IUPAC5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one
SMILESCn1nc(C(F)(F)F)cc1CN1CC(=O)NCC12COC2
InChIInChI=1S/C12H15F3N4O2/c1-18-8(2-9(17-18)12(13,14)15)3-19-4-10(20)16-5-11(19)6-21-7-11/h2H,3-7H2,1H3,(H,16,20)
InChIKeyZJKJZUGDIMGZAE-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.14
Rot. Bonds2

About 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one

5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one (PubChem CID 146139370) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one.

Molecular Properties

Compound Name5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one
PubChem CID146139370
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one
SMILESCn1nc(C(F)(F)F)cc1CN1CC(=O)NCC12COC2
InChIInChI=1S/C12H15F3N4O2/c1-18-8(2-9(17-18)12(13,14)15)3-19-4-10(20)16-5-11(19)6-21-7-11/h2H,3-7H2,1H3,(H,16,20)
InChIKeyZJKJZUGDIMGZAE-UHFFFAOYSA-N
XLogP0.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
CID 138052442
7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one
CID 138020712
2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione
CID 138020713
1-(2,5-dimethylpyrazol-3-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
CID 122166754
1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole
CID 146106601
2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 166407820
4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methoxyethane
CID 153355531
1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 167935372
4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole
CID 146138906
1,5-dimethyl-3-[2-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butan-2-yl]pyrazole
CID 178092715
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 59356398
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone
CID 168991838

Frequently Asked Questions

What is the IUPAC name of 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one?
The IUPAC name of 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one (CID 146139370) is 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one.
What is the SMILES notation for 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one?
The canonical SMILES for 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one is Cn1nc(C(F)(F)F)cc1CN1CC(=O)NCC12COC2.
What is the InChIKey of 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one?
The InChIKey is ZJKJZUGDIMGZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-18-8(2-9(17-18)12(13,14)15)3-19-4-10(20)16-5-11(19)6-21-7-11/h2H,3-7H2,1H3,(H,16,20).
What are the key properties of 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one?
5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one has a molecular weight of 304.27 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one is sourced from PubChem (CID 146139370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).