3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione

C13H14F3N3O3 — CID 138052442

IUPAC3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
SMILESCn1nc(C(F)(F)F)cc1CN1C(=O)OC2(CCCC2)C1=O
InChIInChI=1S/C13H14F3N3O3/c1-18-8(6-9(17-18)13(14,15)16)7-19-10(20)12(22-11(19)21)4-2-3-5-12/h6H,2-5,7H2,1H3
InChIKeyHABZSPDAECRPDF-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.23
Rot. Bonds2

About 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione

3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione (PubChem CID 138052442) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
PubChem CID138052442
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
SMILESCn1nc(C(F)(F)F)cc1CN1C(=O)OC2(CCCC2)C1=O
InChIInChI=1S/C13H14F3N3O3/c1-18-8(6-9(17-18)13(14,15)16)7-19-10(20)12(22-11(19)21)4-2-3-5-12/h6H,2-5,7H2,1H3
InChIKeyHABZSPDAECRPDF-UHFFFAOYSA-N
XLogP2.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-7-one
CID 146139370
1-(2,5-dimethylpyrazol-3-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
CID 122166754
3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
CID 166249351
1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 167935372
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
2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione
CID 138020713
1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
CID 175261994
1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-3-amine;hydrochloride
CID 126967785
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907313
3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline
CID 19626174
5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 146203698

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione (CID 138052442) is 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione is Cn1nc(C(F)(F)F)cc1CN1C(=O)OC2(CCCC2)C1=O.
What is the InChIKey of 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is HABZSPDAECRPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-18-8(6-9(17-18)13(14,15)16)7-19-10(20)12(22-11(19)21)4-2-3-5-12/h6H,2-5,7H2,1H3.
What are the key properties of 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 317.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 138052442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).