[4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C20H20F3N3O2 — CID 24521737

IUPAC[4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)n2n1
InChIInChI=1S/C20H20F3N3O2/c1-12-10-18-24-13(2)17(14(3)26(18)25-12)8-9-19(27)28-11-15-4-6-16(7-5-15)20(21,22)23/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJUMMGOFJKMOIPE-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.35
Rot. Bonds5

About [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 24521737) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID24521737
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)n2n1
InChIInChI=1S/C20H20F3N3O2/c1-12-10-18-24-13(2)17(14(3)26(18)25-12)8-9-19(27)28-11-15-4-6-16(7-5-15)20(21,22)23/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJUMMGOFJKMOIPE-UHFFFAOYSA-N
XLogP4.35
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 24521737) is [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)n2n1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is JUMMGOFJKMOIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-12-10-18-24-13(2)17(14(3)26(18)25-12)8-9-19(27)28-11-15-4-6-16(7-5-15)20(21,22)23/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 391.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 24521737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).