9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C16H23F3N4O3 — CID 155837113

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCC(=O)N3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-17-10-12(9-15-17)11-18-7-2-4-14(6-8-18)5-3-13(19)16-14;3-2(4,5)1(6)7/h9-10H,2-8,11H2,1H3,(H,16,19);(H,6,7)
InChIKeyYPIIJWJUBJDPHP-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.69
Rot. Bonds2

About 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155837113) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155837113
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCC(=O)N3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-17-10-12(9-15-17)11-18-7-2-4-14(6-8-18)5-3-13(19)16-14;3-2(4,5)1(6)7/h9-10H,2-8,11H2,1H3,(H,16,19);(H,6,7)
InChIKeyYPIIJWJUBJDPHP-UHFFFAOYSA-N
XLogP1.69
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155837113) is 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC3(CCC(=O)N3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YPIIJWJUBJDPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.C2HF3O2/c1-17-10-12(9-15-17)11-18-7-2-4-14(6-8-18)5-3-13(19)16-14;3-2(4,5)1(6)7/h9-10H,2-8,11H2,1H3,(H,16,19);(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).