9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid

C16H23F3N4O3 — CID 155826400

IUPAC9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1nccc1CN1CCC2(CCCNC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-17-12(3-8-16-17)11-18-9-5-14(6-10-18)4-2-7-15-13(14)19;3-2(4,5)1(6)7/h3,8H,2,4-7,9-11H2,1H3,(H,15,19);(H,6,7)
InChIKeyTXVRDVHPXSEQNS-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.55
Rot. Bonds2

About 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid

9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155826400) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155826400
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1nccc1CN1CCC2(CCCNC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-17-12(3-8-16-17)11-18-9-5-14(6-10-18)4-2-7-15-13(14)19;3-2(4,5)1(6)7/h3,8H,2,4-7,9-11H2,1H3,(H,15,19);(H,6,7)
InChIKeyTXVRDVHPXSEQNS-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid (CID 155826400) is 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid is Cn1nccc1CN1CCC2(CCCNC2=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is TXVRDVHPXSEQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.C2HF3O2/c1-17-12(3-8-16-17)11-18-9-5-14(6-10-18)4-2-7-15-13(14)19;3-2(4,5)1(6)7/h3,8H,2,4-7,9-11H2,1H3,(H,15,19);(H,6,7).
What are the key properties of 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).