8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H23F2N5O3 — CID 165420546

IUPAC8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(C(=O)c1cc(C(F)F)nn1C)CC2
InChIInChI=1S/C17H23F2N5O3/c1-10(2)9-24-16(27)20-15(26)17(24)4-6-23(7-5-17)14(25)12-8-11(13(18)19)21-22(12)3/h8,10,13H,4-7,9H2,1-3H3,(H,20,26,27)
InChIKeyMEKJMIWPFVETNK-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.54
Rot. Bonds4

About 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165420546) has the molecular formula C17H23F2N5O3 and a molecular weight of 383.40 g/mol. Its IUPAC name is 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165420546
Molecular FormulaC17H23F2N5O3
Molecular Weight383.40 g/mol
Exact Mass383.18
IUPAC Name8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(C(=O)c1cc(C(F)F)nn1C)CC2
InChIInChI=1S/C17H23F2N5O3/c1-10(2)9-24-16(27)20-15(26)17(24)4-6-23(7-5-17)14(25)12-8-11(13(18)19)21-22(12)3/h8,10,13H,4-7,9H2,1-3H3,(H,20,26,27)
InChIKeyMEKJMIWPFVETNK-UHFFFAOYSA-N
XLogP1.54
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165420546) is 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)NC(=O)C12CCN(C(=O)c1cc(C(F)F)nn1C)CC2.
What is the InChIKey of 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is MEKJMIWPFVETNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O3/c1-10(2)9-24-16(27)20-15(26)17(24)4-6-23(7-5-17)14(25)12-8-11(13(18)19)21-22(12)3/h8,10,13H,4-7,9H2,1-3H3,(H,20,26,27).
What are the key properties of 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 383.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165420546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).