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

C21H25F3N4O3 — CID 155851559

IUPAC8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2ccccc2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.C2HF3O2/c1-22-14-16(12-20-22)17-11-18(24)21-19(17)7-9-23(10-8-19)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,12,14,17H,7-11,13H2,1H3,(H,21,24);(H,6,7)
InChIKeyJGGDPARBKAEVIP-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.69
Rot. Bonds3

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

8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155851559) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155851559
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2ccccc2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.C2HF3O2/c1-22-14-16(12-20-22)17-11-18(24)21-19(17)7-9-23(10-8-19)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,12,14,17H,7-11,13H2,1H3,(H,21,24);(H,6,7)
InChIKeyJGGDPARBKAEVIP-UHFFFAOYSA-N
XLogP2.69
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-8-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469841
(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469882
(4S)-4-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97384106
8-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 131639081
4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829009
4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155825983
(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469828
8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155842126
4-(1-methylpyrazol-4-yl)-8-(2-pyridin-2-ylacetyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118743353
8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155824762
4-(1-methylpyrazol-4-yl)-8-(1-methylpyrrole-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131640370
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155839899

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155851559) is 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(Cc2ccccc2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JGGDPARBKAEVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.C2HF3O2/c1-22-14-16(12-20-22)17-11-18(24)21-19(17)7-9-23(10-8-19)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,12,14,17H,7-11,13H2,1H3,(H,21,24);(H,6,7).
What are the key properties of 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 438.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).