4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 155863976

IUPAC4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2ccsc2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-20-11-14(9-18-20)15-8-16(22)19-17(15)3-5-21(6-4-17)10-13-2-7-23-12-13;3-2(4,5)1(6)7/h2,7,9,11-12,15H,3-6,8,10H2,1H3,(H,19,22);(H,6,7)
InChIKeyVOEQJOKULXCLKT-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.75
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155863976) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155863976
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2ccsc2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-20-11-14(9-18-20)15-8-16(22)19-17(15)3-5-21(6-4-17)10-13-2-7-23-12-13;3-2(4,5)1(6)7/h2,7,9,11-12,15H,3-6,8,10H2,1H3,(H,19,22);(H,6,7)
InChIKeyVOEQJOKULXCLKT-UHFFFAOYSA-N
XLogP2.75
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-Methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118739604
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745229
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745232
2-(1-Methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155824701
4-(1-Methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155824926
1-Methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829303
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155836386
1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155836708
4-(1-Methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155837569
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155840444
(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155859366
9-[(1-Methylpyrazol-4-yl)methyl]-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155862272

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155863976) is 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(Cc2ccsc2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VOEQJOKULXCLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-20-11-14(9-18-20)15-8-16(22)19-17(15)3-5-21(6-4-17)10-13-2-7-23-12-13;3-2(4,5)1(6)7/h2,7,9,11-12,15H,3-6,8,10H2,1H3,(H,19,22);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).