2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 155829247

IUPAC2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-19-9-6-15(14(19)20)4-7-18(8-5-15)12-13-10-16-17(2)11-13;3-2(4,5)1(6)7/h10-11H,3-9,12H2,1-2H3;(H,6,7)
InChIKeyNERYEBZXCOFMCW-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.89
Rot. Bonds3

About 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155829247) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155829247
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-19-9-6-15(14(19)20)4-7-18(8-5-15)12-13-10-16-17(2)11-13;3-2(4,5)1(6)7/h10-11H,3-9,12H2,1-2H3;(H,6,7)
InChIKeyNERYEBZXCOFMCW-UHFFFAOYSA-N
XLogP1.89
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxypropyl)-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72851928
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
2-ethyl-N,N-dimethyl-10-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118743809
2-Methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743816
7-Acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744245
2-Ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744247
1-[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745241
N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745373
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 45813369
1-[(1-Ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709096
1-[2-[4-(Trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 64173519
[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905543

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155829247) is 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NERYEBZXCOFMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-3-19-9-6-15(14(19)20)4-7-18(8-5-15)12-13-10-16-17(2)11-13;3-2(4,5)1(6)7/h10-11H,3-9,12H2,1-2H3;(H,6,7).
What are the key properties of 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).