3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid

C15H20F3N5O4 — CID 167864369

IUPAC3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1CN1CCC2(CC1)NC(=O)N(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N5O2.C2HF3O2/c1-9-10(7-14-16-9)8-18-5-3-13(4-6-18)11(19)17(2)12(20)15-13;3-2(4,5)1(6)7/h7H,3-6,8H2,1-2H3,(H,14,16)(H,15,20);(H,6,7)
InChIKeyQFOBCSJDBNXYHH-UHFFFAOYSA-N
MW391.35 g/mol
LogP0.87
Rot. Bonds2

About 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid

3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 167864369) has the molecular formula C15H20F3N5O4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID167864369
Molecular FormulaC15H20F3N5O4
Molecular Weight391.35 g/mol
Exact Mass391.15
IUPAC Name3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1CN1CCC2(CC1)NC(=O)N(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N5O2.C2HF3O2/c1-9-10(7-14-16-9)8-18-5-3-13(4-6-18)11(19)17(2)12(20)15-13;3-2(4,5)1(6)7/h7H,3-6,8H2,1-2H3,(H,14,16)(H,15,20);(H,6,7)
InChIKeyQFOBCSJDBNXYHH-UHFFFAOYSA-N
XLogP0.87
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;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 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid (CID 167864369) is 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1CN1CCC2(CC1)NC(=O)N(C)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is QFOBCSJDBNXYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.C2HF3O2/c1-9-10(7-14-16-9)8-18-5-3-13(4-6-18)11(19)17(2)12(20)15-13;3-2(4,5)1(6)7/h7H,3-6,8H2,1-2H3,(H,14,16)(H,15,20);(H,6,7).
What are the key properties of 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 391.35 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167864369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).