(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H13F3N2O4 — CID 146627261

IUPAC(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4/c1-17-3-4(10(16-17)12(13,14)15)7-8(11(19)20)6-2-5(18)9(7)21-6/h3,5-9,18H,2H2,1H3,(H,19,20)/t5-,6+,7+,8-,9-/m0/s1
InChIKeyHBSUXAUMWZJXMF-ABRLLLAPSA-N
MW306.24 g/mol
LogP0.76
Rot. Bonds2

About (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146627261) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146627261
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4/c1-17-3-4(10(16-17)12(13,14)15)7-8(11(19)20)6-2-5(18)9(7)21-6/h3,5-9,18H,2H2,1H3,(H,19,20)/t5-,6+,7+,8-,9-/m0/s1
InChIKeyHBSUXAUMWZJXMF-ABRLLLAPSA-N
XLogP0.76
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146627261) is (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HBSUXAUMWZJXMF-ABRLLLAPSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-17-3-4(10(16-17)12(13,14)15)7-8(11(19)20)6-2-5(18)9(7)21-6/h3,5-9,18H,2H2,1H3,(H,19,20)/t5-,6+,7+,8-,9-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146627261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).