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

C18H25F3N4O3 — CID 118744095

IUPAC8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(CC2CC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O.C2HF3O2/c1-19-11-13(9-17-19)14-8-15(21)18-16(14)4-6-20(7-5-16)10-12-2-3-12;3-2(4,5)1(6)7/h9,11-12,14H,2-8,10H2,1H3,(H,18,21);(H,6,7)
InChIKeyVNCXLSODKWRRKC-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.90
Rot. Bonds3

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

8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118744095) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118744095
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Name8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(CC2CC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O.C2HF3O2/c1-19-11-13(9-17-19)14-8-15(21)18-16(14)4-6-20(7-5-16)10-12-2-3-12;3-2(4,5)1(6)7/h9,11-12,14H,2-8,10H2,1H3,(H,18,21);(H,6,7)
InChIKeyVNCXLSODKWRRKC-UHFFFAOYSA-N
XLogP1.90
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(Cyclopent-3-ene-1-carbonyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 118739336
N-[2-[4-(1-methylpyrazol-4-yl)-2-oxo-1,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]acetamide
CID 118739346
N-cyclopropyl-4-(1-methylpyrazol-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 118739348
N,N,1-trimethyl-4-(1-methylpyrazol-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 118741028
8-(Cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 118744096
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742341
2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023526
4-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 146279203
2-[4-[[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 169691620
(2S,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 100641663
(2S,3S)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 100641676
(2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 100641694

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118744095) is 8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(CC2CC2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VNCXLSODKWRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.C2HF3O2/c1-19-11-13(9-17-19)14-8-15(21)18-16(14)4-6-20(7-5-16)10-12-2-3-12;3-2(4,5)1(6)7/h9,11-12,14H,2-8,10H2,1H3,(H,18,21);(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).