2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid

C9H9F3N2O2S — CID 86719792

IUPAC2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1CCSC2
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)8-5-4-17-2-1-6(5)14(13-8)3-7(15)16/h1-4H2,(H,15,16)
InChIKeyOLYKKBAXQGXARC-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.78
Rot. Bonds2

About 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid

2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid (PubChem CID 86719792) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid
PubChem CID86719792
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1CCSC2
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)8-5-4-17-2-1-6(5)14(13-8)3-7(15)16/h1-4H2,(H,15,16)
InChIKeyOLYKKBAXQGXARC-UHFFFAOYSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid (CID 86719792) is 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid is O=C(O)Cn1nc(C(F)(F)F)c2c1CCSC2.
What is the InChIKey of 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid?
The InChIKey is OLYKKBAXQGXARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c10-9(11,12)8-5-4-17-2-1-6(5)14(13-8)3-7(15)16/h1-4H2,(H,15,16).
What are the key properties of 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid?
2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid has a molecular weight of 266.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 86719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).