3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C17H17F4N3O2 — CID 56906050

IUPAC3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(Cc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17F4N3O2/c18-15-3-1-11(7-14(15)17(19,20)21)9-23-5-6-24-13(10-23)8-12(22-24)2-4-16(25)26/h1,3,7-8H,2,4-6,9-10H2,(H,25,26)
InChIKeyYCIXJRVWIRCORL-UHFFFAOYSA-N
MW371.33 g/mol
LogP3.07
Rot. Bonds5

About 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 56906050) has the molecular formula C17H17F4N3O2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID56906050
Molecular FormulaC17H17F4N3O2
Molecular Weight371.33 g/mol
Exact Mass371.13
IUPAC Name3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(Cc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17F4N3O2/c18-15-3-1-11(7-14(15)17(19,20)21)9-23-5-6-24-13(10-23)8-12(22-24)2-4-16(25)26/h1,3,7-8H,2,4-6,9-10H2,(H,25,26)
InChIKeyYCIXJRVWIRCORL-UHFFFAOYSA-N
XLogP3.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 56906050) is 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(Cc1ccc(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is YCIXJRVWIRCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2/c18-15-3-1-11(7-14(15)17(19,20)21)9-23-5-6-24-13(10-23)8-12(22-24)2-4-16(25)26/h1,3,7-8H,2,4-6,9-10H2,(H,25,26).
What are the key properties of 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 371.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 56906050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).