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

C18H25F3N4O4 — CID 155831119

IUPAC4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(C2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-19-10-12(9-17-19)14-8-15(21)18-16(14)3-5-20(6-4-16)13-2-7-22-11-13;3-2(4,5)1(6)7/h9-10,13-14H,2-8,11H2,1H3,(H,18,21);(H,6,7)
InChIKeyBKYZXVRHKPBQBS-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.28
Rot. Bonds2

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

4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155831119) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155831119
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(C2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-19-10-12(9-17-19)14-8-15(21)18-16(14)3-5-20(6-4-16)13-2-7-22-11-13;3-2(4,5)1(6)7/h9-10,13-14H,2-8,11H2,1H3,(H,18,21);(H,6,7)
InChIKeyBKYZXVRHKPBQBS-UHFFFAOYSA-N
XLogP1.28
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155831119) is 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-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-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(C2CCOC2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BKYZXVRHKPBQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-19-10-12(9-17-19)14-8-15(21)18-16(14)3-5-20(6-4-16)13-2-7-22-11-13;3-2(4,5)1(6)7/h9-10,13-14H,2-8,11H2,1H3,(H,18,21);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.28, 2 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-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).