2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid

C9H9F3N2O3 — CID 71185239

IUPAC2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid
SMILESO=C(O)CC1OCCc2c(C(F)(F)F)n[nH]c21
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)8-4-1-2-17-5(3-6(15)16)7(4)13-14-8/h5H,1-3H2,(H,13,14)(H,15,16)
InChIKeyFCWBTBPXXCUBJB-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.52
Rot. Bonds2

About 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid

2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid (PubChem CID 71185239) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid
PubChem CID71185239
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid
SMILESO=C(O)CC1OCCc2c(C(F)(F)F)n[nH]c21
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)8-4-1-2-17-5(3-6(15)16)7(4)13-14-8/h5H,1-3H2,(H,13,14)(H,15,16)
InChIKeyFCWBTBPXXCUBJB-UHFFFAOYSA-N
XLogP1.52
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid (CID 71185239) is 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid is O=C(O)CC1OCCc2c(C(F)(F)F)n[nH]c21.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid?
The InChIKey is FCWBTBPXXCUBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)8-4-1-2-17-5(3-6(15)16)7(4)13-14-8/h5H,1-3H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid?
2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid has a molecular weight of 250.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid is sourced from PubChem (CID 71185239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).