3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C14H18F3N5O2 — CID 84590304

IUPAC3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(Cc3cnn(C)c3C(F)(F)F)CC2)C1=O
InChIInChI=1S/C14H18F3N5O2/c1-20-11(23)13(19-12(20)24)3-5-22(6-4-13)8-9-7-18-21(2)10(9)14(15,16)17/h7H,3-6,8H2,1-2H3,(H,19,24)
InChIKeyQWJSKYNICOJPET-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.96
Rot. Bonds2

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

3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 84590304) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID84590304
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(Cc3cnn(C)c3C(F)(F)F)CC2)C1=O
InChIInChI=1S/C14H18F3N5O2/c1-20-11(23)13(19-12(20)24)3-5-22(6-4-13)8-9-7-18-21(2)10(9)14(15,16)17/h7H,3-6,8H2,1-2H3,(H,19,24)
InChIKeyQWJSKYNICOJPET-UHFFFAOYSA-N
XLogP0.96
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.96
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 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 84590304) is 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)NC2(CCN(Cc3cnn(C)c3C(F)(F)F)CC2)C1=O.
What is the InChIKey of 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is QWJSKYNICOJPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-20-11(23)13(19-12(20)24)3-5-22(6-4-13)8-9-7-18-21(2)10(9)14(15,16)17/h7H,3-6,8H2,1-2H3,(H,19,24).
What are the key properties of 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 345.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 84590304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).