1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 155846395

IUPAC1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-17-10-13(9-16-17)11-19-8-4-7-15(12-19)6-3-5-14(20)18(15)2;3-2(4,5)1(6)7/h9-10H,3-8,11-12H2,1-2H3;(H,6,7)
InChIKeyZRNZICARINFZBE-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.03
Rot. Bonds2

About 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155846395) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155846395
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-17-10-13(9-16-17)11-19-8-4-7-15(12-19)6-3-5-14(20)18(15)2;3-2(4,5)1(6)7/h9-10H,3-8,11-12H2,1-2H3;(H,6,7)
InChIKeyZRNZICARINFZBE-UHFFFAOYSA-N
XLogP2.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155846395) is 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CCCC12CCCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZRNZICARINFZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-17-10-13(9-16-17)11-19-8-4-7-15(12-19)6-3-5-14(20)18(15)2;3-2(4,5)1(6)7/h9-10H,3-8,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).